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{
"count": 146323,
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"results": [
{
"id": "mp-1196358",
"created_at": "2022-09-04T14:39:27.564721Z",
"structure_string": "P4 H120 Pt8 C40 I8 N4 Cl8\n1.0\n0.000000 -9.379853 0.000000\n-10.703903 0.000000 0.175461\n0.153260 0.000000 -25.575644\nP H Pt C I N Cl\n4 120 8 40 8 4 8\ndirect\n0.506891 0.657400 0.131295 P\n0.006891 0.342600 0.368705 P\n0.493109 0.342600 0.868705 P\n0.993109 0.657400 0.631295 P\n0.370677 0.576343 0.190938 H\n0.870677 0.423657 0.309062 H\n0.629323 0.423657 0.809062 H\n0.129323 0.576343 0.690938 H\n0.274315 0.998943 0.197363 H\n0.774315 0.001057 0.302637 H\n0.725685 0.001057 0.802637 H\n0.225685 0.998943 0.697363 H\n0.368368 0.918620 0.146101 H\n0.868368 0.081380 0.353899 H\n0.631632 0.081380 0.853899 H\n0.131632 0.918620 0.646101 H\n0.192075 0.975202 0.134735 H\n0.692075 0.024798 0.365265 H\n0.807925 0.024798 0.865265 H\n0.307925 0.975202 0.634735 H\n0.326004 0.881221 0.263072 H\n0.826004 0.118779 0.236928 H\n0.673996 0.118779 0.736928 H\n0.173996 0.881221 0.763072 H\n0.184435 0.791398 0.290171 H\n0.684434 0.208602 0.209829 H\n0.815566 0.208602 0.709829 H\n0.315565 0.791398 0.790171 H\n0.342013 0.713948 0.266909 H\n0.842013 0.286052 0.233091 H\n0.657987 0.286052 0.733091 H\n0.157987 0.713948 0.766909 H\n0.956692 0.823655 0.245499 H\n0.456692 0.176345 0.254501 H\n0.043308 0.176345 0.754501 H\n0.543308 0.823655 0.745499 H\n0.053804 0.963535 0.232382 H\n0.553804 0.036465 0.267618 H\n0.946196 0.036465 0.767618 H\n0.446196 0.963535 0.732382 H\n0.941842 0.894967 0.182790 H\n0.441842 0.105033 0.317210 H\n0.058158 0.105033 0.817210 H\n0.558158 0.894967 0.682790 H\n0.232694 0.348186 0.032895 H\n0.732694 0.651814 0.467105 H\n0.767306 0.651814 0.967105 H\n0.267306 0.348186 0.532895 H\n0.235939 0.511512 0.020021 H\n0.735939 0.488488 0.479979 H\n0.764061 0.488488 0.979979 H\n0.264061 0.511512 0.520021 H\n0.385763 0.438185 0.050880 H\n0.885763 0.561815 0.449120 H\n0.614237 0.561815 0.949120 H\n0.114237 0.438185 0.550880 H\n0.056539 0.274300 0.082884 H\n0.556539 0.725700 0.417116 H\n0.943461 0.725700 0.917116 H\n0.443461 0.274300 0.582884 H\n0.941288 0.355735 0.127869 H\n0.441288 0.644265 0.372131 H\n0.058712 0.644265 0.872131 H\n0.558712 0.355735 0.627869 H\n0.962817 0.410303 0.062238 H\n0.462817 0.589697 0.437762 H\n0.037183 0.589697 0.937762 H\n0.537183 0.410303 0.562238 H\n0.281692 0.247921 0.119361 H\n0.781692 0.752079 0.380638 H\n0.718308 0.752079 0.880638 H\n0.218308 0.247921 0.619362 H\n0.382686 0.349034 0.162501 H\n0.882686 0.650966 0.337499 H\n0.617314 0.650966 0.837499 H\n0.117314 0.349034 0.662501 H\n0.212464 0.290989 0.182418 H\n0.712464 0.709011 0.317582 H\n0.787536 0.709011 0.817582 H\n0.287536 0.290989 0.682418 H\n0.622800 0.710482 0.211830 H\n0.122800 0.289518 0.288170 H\n0.377200 0.289518 0.788170 H\n0.877200 0.710482 0.711830 H\n0.720405 0.764834 0.156923 H\n0.220405 0.235166 0.343077 H\n0.279595 0.235166 0.843077 H\n0.779595 0.764834 0.656923 H\n0.564544 0.848431 0.179115 H\n0.064544 0.151569 0.320885 H\n0.435456 0.151569 0.820885 H\n0.935456 0.848431 0.679115 H\n0.396495 0.692119 0.048623 H\n0.896495 0.307881 0.451377 H\n0.603505 0.307881 0.951377 H\n0.103505 0.692119 0.548623 H\n0.459149 0.834930 0.077621 H\n0.959149 0.165070 0.422379 H\n0.540851 0.165070 0.922379 H\n0.040851 0.834930 0.577621 H\n0.582907 0.730217 0.047276 H\n0.082907 0.269784 0.452724 H\n0.417093 0.269784 0.952724 H\n0.917093 0.730217 0.547276 H\n0.633060 0.474396 0.156447 H\n0.133060 0.525604 0.343553 H\n0.366940 0.525604 0.843553 H\n0.866940 0.474396 0.656447 H\n0.576757 0.461196 0.089407 H\n0.076757 0.538804 0.410593 H\n0.423243 0.538804 0.910593 H\n0.923243 0.461196 0.589407 H\n0.726367 0.557814 0.107348 H\n0.226367 0.442186 0.392652 H\n0.273633 0.442186 0.892652 H\n0.773633 0.557814 0.607348 H\n0.851524 0.146951 0.028083 H\n0.351524 0.853049 0.471917 H\n0.148476 0.853049 0.971917 H\n0.648476 0.146951 0.528083 H\n0.875760 0.017902 0.071951 H\n0.375760 0.982098 0.428049 H\n0.124240 0.982098 0.928049 H\n0.624240 0.017902 0.571951 H\n0.178524 0.766218 0.187090 Pt\n0.678524 0.233782 0.312910 Pt\n0.821476 0.233782 0.812910 Pt\n0.321476 0.766218 0.687090 Pt\n0.180096 0.481465 0.120014 Pt\n0.680096 0.518535 0.379986 Pt\n0.819904 0.518535 0.879986 Pt\n0.319904 0.481465 0.620014 Pt\n0.263261 0.934046 0.163704 C\n0.763261 0.065954 0.336296 C\n0.736739 0.065954 0.836296 C\n0.236739 0.934046 0.663704 C\n0.268533 0.791972 0.260296 C\n0.768533 0.208028 0.239704 C\n0.731467 0.208028 0.739704 C\n0.231467 0.791972 0.760296 C\n0.013853 0.875101 0.215354 C\n0.513853 0.124899 0.284646 C\n0.986147 0.124899 0.784646 C\n0.486147 0.875101 0.715354 C\n0.269212 0.440003 0.047615 C\n0.769212 0.559997 0.452385 C\n0.730788 0.559997 0.952385 C\n0.230788 0.440003 0.547615 C\n0.016213 0.366683 0.095382 C\n0.516213 0.633317 0.404618 C\n0.983787 0.633317 0.904618 C\n0.483787 0.366683 0.595382 C\n0.275265 0.323348 0.149135 C\n0.775265 0.676652 0.350865 C\n0.724735 0.676652 0.850865 C\n0.224735 0.323348 0.649135 C\n0.613292 0.756043 0.173965 C\n0.113292 0.243957 0.326035 C\n0.386708 0.243957 0.826035 C\n0.886708 0.756043 0.673965 C\n0.484499 0.736074 0.070384 C\n0.984499 0.263926 0.429616 C\n0.515501 0.263926 0.929616 C\n0.015501 0.736074 0.570384 C\n0.621015 0.524058 0.119579 C\n0.121015 0.475942 0.380421 C\n0.378985 0.475942 0.880421 C\n0.878985 0.524058 0.619579 C\n0.803506 0.063785 0.044874 C\n0.303506 0.936215 0.455126 C\n0.196494 0.936215 0.955126 C\n0.696494 0.063785 0.544874 C\n0.055892 0.709967 0.086848 I\n0.555892 0.290033 0.413152 I\n0.944108 0.290033 0.913152 I\n0.444108 0.709967 0.586848 I\n0.054152 0.538788 0.218773 I\n0.554152 0.461212 0.281227 I\n0.945848 0.461212 0.781227 I\n0.445848 0.538788 0.718773 I\n0.350546 0.621256 0.156373 N\n0.850546 0.378744 0.343627 N\n0.649454 0.378744 0.843627 N\n0.149454 0.621256 0.656373 N\n0.648365 0.110428 0.080235 Cl\n0.148365 0.889572 0.419765 Cl\n0.351635 0.889572 0.919765 Cl\n0.851635 0.110428 0.580235 Cl\n0.764772 0.956782 0.992762 Cl\n0.264772 0.043218 0.507238 Cl\n0.235228 0.043218 0.007238 Cl\n0.735228 0.956782 0.492762 Cl\n",
"nsites": 192,
"nelements": 7,
"elements": [
"P",
"H",
"Pt",
"C",
"I",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-I-N-P-Pt",
"density": 2.3546584026874933,
"density_atomic": 0.07477890751518702,
"volume": 2567.56893594636,
"volume_molar": 8.053261220454377,
"formula_full": "P4 H120 Pt8 C40 I8 N4 Cl8",
"formula_reduced": "PH30Pt2C10I2NCl2",
"formula_anonymous": "ABC2D2E2F10G30",
"energy": -945.1811690000002,
"energy_per_atom": -4.922818588541667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -935.793169,
"band_gap": 3.1727,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0025631,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:35.063000Z",
"spacegroup": 14
},
{
"id": "mp-1228916",
"created_at": "2022-09-04T14:39:29.872306Z",
"structure_string": "Ca8 Al2 Si2 H48 S2 O32 F26\n1.0\n8.456619 8.457117 0.000000\n-8.456619 8.457117 0.000000\n0.000000 8.440778 8.457323\nCa Al Si H S O F\n8 2 2 48 2 32 26\ndirect\n0.205049 0.794366 0.079625 Ca\n0.205634 0.794951 0.420375 Ca\n0.201879 0.125327 0.085800 Ca\n0.874673 0.798121 0.414200 Ca\n0.794951 0.205634 0.920375 Ca\n0.794366 0.205049 0.579625 Ca\n0.798121 0.874673 0.914200 Ca\n0.125327 0.201879 0.585800 Ca\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.000000 0.500000 0.500000 Si\n0.500000 0.000000 0.000000 Si\n0.489959 0.757762 0.960963 H\n0.242238 0.510041 0.539037 H\n0.049750 0.279235 0.960488 H\n0.720765 0.950250 0.539512 H\n0.490136 0.281381 0.767718 H\n0.239776 0.950319 0.770707 H\n0.049681 0.760224 0.729293 H\n0.718619 0.509864 0.732282 H\n0.490447 0.950911 0.291085 H\n0.239940 0.278891 0.210262 H\n0.049089 0.509553 0.208915 H\n0.721109 0.760060 0.289738 H\n0.510041 0.242238 0.039037 H\n0.757762 0.489959 0.460963 H\n0.950250 0.720765 0.039512 H\n0.279235 0.049750 0.460488 H\n0.509864 0.718619 0.232282 H\n0.760224 0.049681 0.229293 H\n0.950319 0.239776 0.270707 H\n0.281381 0.490136 0.267718 H\n0.509553 0.049089 0.708915 H\n0.760060 0.721109 0.789738 H\n0.950911 0.490447 0.791085 H\n0.278891 0.239940 0.710262 H\n0.415984 0.666242 0.942216 H\n0.333758 0.584016 0.557784 H\n0.141638 0.392712 0.940825 H\n0.607288 0.858362 0.559175 H\n0.416494 0.392110 0.749842 H\n0.333623 0.858508 0.749340 H\n0.141492 0.666377 0.750660 H\n0.607890 0.583506 0.750158 H\n0.416534 0.857951 0.475891 H\n0.333425 0.391788 0.025190 H\n0.142049 0.583466 0.024109 H\n0.608212 0.666575 0.474810 H\n0.584016 0.333758 0.057784 H\n0.666242 0.415984 0.442216 H\n0.858362 0.607288 0.059175 H\n0.392712 0.141638 0.440825 H\n0.583506 0.607890 0.250158 H\n0.666377 0.141492 0.250660 H\n0.858508 0.333623 0.249340 H\n0.392110 0.416494 0.249842 H\n0.583466 0.142049 0.524109 H\n0.666575 0.608212 0.974810 H\n0.857951 0.416534 0.975891 H\n0.391788 0.333425 0.525190 H\n0.374935 0.625065 0.750000 S\n0.625065 0.374935 0.250000 S\n0.399415 0.709712 0.998413 O\n0.290288 0.600585 0.501587 O\n0.101692 0.293207 0.997779 O\n0.706793 0.898308 0.502221 O\n0.400133 0.292664 0.810106 O\n0.291477 0.898873 0.808688 O\n0.101127 0.708523 0.691312 O\n0.707336 0.599867 0.689894 O\n0.400449 0.897081 0.392436 O\n0.291706 0.292159 0.107265 O\n0.102919 0.599551 0.107564 O\n0.707841 0.708294 0.392735 O\n0.600585 0.290288 0.001587 O\n0.709712 0.399415 0.498413 O\n0.898308 0.706793 0.002221 O\n0.293207 0.101692 0.497779 O\n0.599867 0.707336 0.189894 O\n0.708523 0.101127 0.191312 O\n0.898873 0.291477 0.308688 O\n0.292664 0.400133 0.310106 O\n0.599551 0.102919 0.607564 O\n0.708294 0.707841 0.892735 O\n0.897081 0.400449 0.892436 O\n0.292159 0.291706 0.607265 O\n0.425694 0.573771 0.647844 O\n0.426229 0.574306 0.852156 O\n0.425794 0.778410 0.647629 O\n0.221590 0.574206 0.852371 O\n0.574306 0.426229 0.352156 O\n0.573771 0.425694 0.147844 O\n0.574206 0.221590 0.352371 O\n0.778410 0.425794 0.147629 O\n0.127704 0.872296 0.250000 F\n0.872296 0.127704 0.750000 F\n0.396813 0.837998 0.169580 F\n0.162002 0.603187 0.330420 F\n0.929883 0.991390 0.179314 F\n0.008610 0.070117 0.320686 F\n0.397897 0.992616 0.940391 F\n0.171780 0.069066 0.939569 F\n0.930934 0.828220 0.560431 F\n0.007384 0.602103 0.559609 F\n0.397675 0.066494 0.094903 F\n0.172168 0.991415 0.397774 F\n0.933506 0.602325 0.405097 F\n0.008585 0.827832 0.102226 F\n0.603187 0.162002 0.830420 F\n0.837998 0.396813 0.669580 F\n0.070117 0.008610 0.820686 F\n0.991390 0.929883 0.679314 F\n0.602103 0.007384 0.059609 F\n0.828220 0.930934 0.060431 F\n0.069066 0.171780 0.439569 F\n0.992616 0.397897 0.440391 F\n0.602325 0.933506 0.905097 F\n0.827832 0.008585 0.602226 F\n0.066494 0.397675 0.594903 F\n0.991415 0.172168 0.897774 F\n",
"nsites": 120,
"nelements": 7,
"elements": [
"Ca",
"Al",
"Si",
"H",
"S",
"O",
"F"
],
"chemical_system": "Al-Ca-F-H-O-S-Si",
"density": 2.126556601683675,
"density_atomic": 0.09919715794919015,
"volume": 1209.7120772498874,
"volume_molar": 6.07088034022568,
"formula_full": "Ca8 Al2 Si2 H48 S2 O32 F26",
"formula_reduced": "Ca4AlSiH24SO16F13",
"formula_anonymous": "ABCD4E13F16G24",
"energy": -678.00015482,
"energy_per_atom": -5.650001290166667,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -644.00415482,
"band_gap": 5.5254,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 1.93e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:42.839000Z",
"spacegroup": 15
},
{
"id": "mp-605172",
"created_at": "2022-09-04T14:39:25.493187Z",
"structure_string": "Cu6 As4 H32 C32 Br6 N4 O4\n1.0\n10.285088 0.000000 0.000000\n4.399267 11.003448 0.000000\n1.960855 3.955237 11.021727\nCu As H C Br N O\n6 4 32 32 6 4 4\ndirect\n0.085590 0.661756 0.760084 Cu\n0.848754 0.138511 0.451540 Cu\n0.808582 0.815809 0.636590 Cu\n0.151246 0.861489 0.548460 Cu\n0.914410 0.338244 0.239916 Cu\n0.191418 0.184191 0.363410 Cu\n0.615053 0.165798 0.421562 As\n0.425478 0.051118 0.331336 As\n0.574522 0.948882 0.668664 As\n0.384947 0.834202 0.578438 As\n0.372159 0.329773 0.370339 H\n0.512323 0.918165 0.889744 H\n0.427742 0.083318 0.797923 H\n0.479267 0.346994 0.076005 H\n0.572258 0.916682 0.202077 H\n0.611373 0.026085 0.826816 H\n0.653615 0.654746 0.076289 H\n0.135011 0.160362 0.079937 H\n0.108576 0.369815 0.914910 H\n0.496172 0.613637 0.730559 H\n0.849774 0.031422 0.968343 H\n0.521990 0.605808 0.581151 H\n0.627841 0.670227 0.629661 H\n0.150226 0.968578 0.031657 H\n0.117881 0.386159 0.700886 H\n0.152829 0.981816 0.819547 H\n0.539506 0.674312 0.272839 H\n0.864989 0.839638 0.920063 H\n0.849225 0.305549 0.837268 H\n0.713579 0.298720 0.687211 H\n0.286421 0.701280 0.312789 H\n0.150775 0.694451 0.162732 H\n0.520733 0.653006 0.923995 H\n0.503828 0.386363 0.269441 H\n0.891424 0.630185 0.085090 H\n0.460494 0.325688 0.727161 H\n0.882119 0.613841 0.299114 H\n0.478010 0.394192 0.418849 H\n0.388627 0.973915 0.173184 H\n0.487677 0.081835 0.110256 H\n0.346385 0.345254 0.923711 H\n0.847171 0.018184 0.180453 H\n0.125263 0.294236 0.772408 C\n0.524961 0.000394 0.812417 C\n0.260329 0.686864 0.143632 C\n0.475886 0.338405 0.363770 C\n0.145145 0.066605 0.839418 C\n0.337355 0.689466 0.228054 C\n0.543954 0.663221 0.095541 C\n0.134387 0.167155 0.986208 C\n0.874737 0.705764 0.227592 C\n0.739671 0.313136 0.856368 C\n0.249837 0.669485 0.946186 C\n0.877491 0.715578 0.106814 C\n0.531216 0.337965 0.990758 C\n0.456046 0.336779 0.904459 C\n0.524114 0.661595 0.636230 C\n0.144067 0.059346 0.959081 C\n0.854157 0.808807 0.377874 C\n0.137858 0.184204 0.745059 C\n0.750163 0.330515 0.053814 C\n0.855933 0.940654 0.040919 C\n0.862142 0.815796 0.254941 C\n0.478931 0.675991 0.205054 C\n0.865613 0.832845 0.013792 C\n0.521069 0.324009 0.794946 C\n0.673548 0.327291 0.966753 C\n0.122509 0.284422 0.893186 C\n0.468784 0.662035 0.009242 C\n0.475039 0.999606 0.187583 C\n0.662645 0.310534 0.771946 C\n0.145843 0.191193 0.622126 C\n0.854855 0.933395 0.160582 C\n0.326452 0.672709 0.033247 C\n0.806873 0.366599 0.428353 Br\n0.932334 0.968118 0.657904 Br\n0.067666 0.031882 0.342096 Br\n0.861025 0.625538 0.820182 Br\n0.193127 0.633401 0.571647 Br\n0.138975 0.374462 0.179818 Br\n0.187326 0.667086 0.873539 N\n0.812674 0.332914 0.126461 N\n0.154036 0.195804 0.521616 N\n0.845964 0.804196 0.478384 N\n0.510436 0.111942 0.557312 O\n0.418585 0.906649 0.678182 O\n0.581415 0.093351 0.321818 O\n0.489564 0.888058 0.442688 O\n",
"nsites": 88,
"nelements": 7,
"elements": [
"Cu",
"As",
"H",
"C",
"Br",
"N",
"O"
],
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"nsites": 102,
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"elements": [
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],
"chemical_system": "C-Cl-Ga-H-N-P-Si",
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"volume_molar": 8.037413831157954,
"formula_full": "Ga2 Si6 P2 H60 C20 N4 Cl8",
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"updated_at": "2021-11-28T01:34:55.839000Z",
"spacegroup": 4
},
{
"id": "mp-706285",
"created_at": "2022-09-04T14:46:08.630936Z",
"structure_string": "Na8 H16 Pt4 C16 Br8 N16 O8\n1.0\n6.553162 0.000000 0.000000\n0.000000 12.050799 0.000000\n0.000000 0.000000 15.236691\nNa H Pt C Br N O\n8 16 4 16 8 16 8\ndirect\n0.547905 0.739117 0.024454 Na\n0.952095 0.239117 0.475546 Na\n0.452095 0.260883 0.524454 Na\n0.047905 0.760883 0.975546 Na\n0.452095 0.260883 0.975546 Na\n0.047905 0.760883 0.524454 Na\n0.547905 0.739117 0.475546 Na\n0.952095 0.239117 0.024454 Na\n0.759554 0.963309 0.987134 H\n0.740446 0.463309 0.512866 H\n0.240446 0.036691 0.487134 H\n0.259554 0.536691 0.012866 H\n0.240446 0.036691 0.012866 H\n0.259554 0.536691 0.487134 H\n0.759554 0.963309 0.512866 H\n0.740446 0.463309 0.987134 H\n0.823471 0.914762 0.077698 H\n0.676529 0.414762 0.422302 H\n0.176529 0.085238 0.577698 H\n0.323471 0.585238 0.922302 H\n0.176529 0.085238 0.922302 H\n0.323471 0.585238 0.577698 H\n0.823471 0.914762 0.422302 H\n0.676529 0.414762 0.077698 H\n0.935597 0.492777 0.750000 Pt\n0.564403 0.992777 0.750000 Pt\n0.064403 0.507223 0.250000 Pt\n0.435597 0.007223 0.250000 Pt\n0.070780 0.399371 0.656797 C\n0.429220 0.899371 0.843203 C\n0.929220 0.600629 0.156797 C\n0.570780 0.100629 0.343203 C\n0.929220 0.600629 0.343203 C\n0.570780 0.100629 0.156797 C\n0.070780 0.399371 0.843203 C\n0.429220 0.899371 0.656797 C\n0.807095 0.585549 0.654632 C\n0.692905 0.085549 0.845368 C\n0.192905 0.414451 0.154632 C\n0.307095 0.914451 0.345368 C\n0.192905 0.414451 0.345368 C\n0.307095 0.914451 0.154632 C\n0.807095 0.585549 0.845368 C\n0.692905 0.085549 0.654632 C\n0.372689 0.632584 0.250000 Br\n0.127311 0.132584 0.250000 Br\n0.627311 0.367416 0.750000 Br\n0.872689 0.867416 0.750000 Br\n0.739127 0.877159 0.250000 Br\n0.760873 0.377159 0.250000 Br\n0.260873 0.122841 0.750000 Br\n0.239127 0.622841 0.750000 Br\n0.152054 0.346598 0.602664 N\n0.347946 0.846598 0.897336 N\n0.847946 0.653402 0.102664 N\n0.652054 0.153402 0.397336 N\n0.847946 0.653402 0.397336 N\n0.652054 0.153402 0.102664 N\n0.152054 0.346598 0.897336 N\n0.347946 0.846598 0.602664 N\n0.741475 0.637880 0.596328 N\n0.758525 0.137880 0.903672 N\n0.258525 0.362120 0.096328 N\n0.241475 0.862120 0.403672 N\n0.258525 0.362120 0.403672 N\n0.241475 0.862120 0.096328 N\n0.741475 0.637880 0.903672 N\n0.758525 0.137880 0.596328 N\n0.788981 0.893612 0.017431 O\n0.711019 0.393612 0.482569 O\n0.211019 0.106388 0.517431 O\n0.288981 0.606388 0.982569 O\n0.211019 0.106388 0.982569 O\n0.288981 0.606388 0.517431 O\n0.788981 0.893612 0.482569 O\n0.711019 0.393612 0.017431 O\n",
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"formula_full": "Na8 H16 Pt4 C16 Br8 N16 O8",
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},
{
"id": "mp-696179",
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"structure_string": "K2 Na2 H12 Pt2 C8 N8 O6\n1.0\n6.907732 6.503285 0.000000\n-6.907732 6.503285 0.000000\n0.000000 2.761548 5.921152\nK Na H Pt C N O\n2 2 12 2 8 8 6\ndirect\n0.963176 0.482759 0.483103 K\n0.482759 0.963176 0.983103 K\n0.359253 0.546190 0.012131 Na\n0.546190 0.359253 0.512131 Na\n0.569907 0.350547 0.954023 H\n0.350547 0.569907 0.454023 H\n0.653541 0.511742 0.805390 H\n0.511742 0.653541 0.305390 H\n0.779465 0.585827 0.122925 H\n0.585827 0.779465 0.622925 H\n0.810742 0.427748 0.123295 H\n0.427748 0.810742 0.623295 H\n0.146939 0.600257 0.788327 H\n0.600257 0.146939 0.288327 H\n0.137392 0.429067 0.843893 H\n0.429067 0.137392 0.343893 H\n0.996046 0.003443 0.500149 Pt\n0.003443 0.996046 0.000149 Pt\n0.810052 0.094400 0.540685 C\n0.094400 0.810052 0.040685 C\n0.878932 0.798572 0.638615 C\n0.798572 0.878932 0.138615 C\n0.185175 0.919237 0.464630 C\n0.919237 0.185175 0.964630 C\n0.114319 0.207008 0.351667 C\n0.207008 0.114319 0.851667 C\n0.702898 0.151906 0.564884 N\n0.151906 0.702898 0.064884 N\n0.810758 0.677339 0.715055 N\n0.677339 0.810758 0.215055 N\n0.298812 0.873344 0.446763 N\n0.873344 0.298812 0.946763 N\n0.183515 0.327378 0.261133 N\n0.327378 0.183515 0.761133 N\n0.567984 0.437381 0.828529 O\n0.437381 0.567984 0.328529 O\n0.776389 0.486782 0.225645 O\n0.486782 0.776389 0.725645 O\n0.188778 0.523201 0.727558 O\n0.523201 0.188778 0.227558 O\n",
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C\n0.609425 0.442637 0.748005 C\n0.890575 0.057363 0.748005 C\n0.609425 0.057363 0.248005 C\n0.890575 0.442637 0.248005 C\n0.390575 0.557363 0.251995 C\n0.109425 0.942637 0.251995 C\n0.603173 0.092761 0.557795 S\n0.896827 0.407239 0.557795 S\n0.396827 0.592761 0.942205 S\n0.103173 0.907239 0.942205 S\n0.396827 0.907239 0.442205 S\n0.103173 0.592761 0.442205 S\n0.603173 0.407239 0.057795 S\n0.896827 0.092761 0.057795 S\n0.686151 0.951499 0.501358 S\n0.813849 0.548501 0.501358 S\n0.313849 0.451499 0.998642 S\n0.186151 0.048501 0.998642 S\n0.313849 0.048501 0.498642 S\n0.186151 0.451499 0.498642 S\n0.686151 0.548501 0.001358 S\n0.813849 0.951499 0.001358 S\n0.512266 0.973993 0.692150 S\n0.987734 0.526007 0.692150 S\n0.487734 0.473993 0.807850 S\n0.012266 0.026007 0.807850 S\n0.487734 0.026007 0.307850 S\n0.012266 0.473993 0.307850 S\n0.512266 0.526007 0.192150 S\n0.987734 0.973993 0.192150 S\n0.250000 0.250000 0.297221 Br\n0.750000 0.750000 0.202779 Br\n0.750000 0.750000 0.702779 Br\n0.250000 0.250000 0.797221 Br\n0.547880 0.349599 0.408107 Br\n0.952120 0.150401 0.408107 Br\n0.452120 0.849599 0.091893 Br\n0.047880 0.650401 0.091893 Br\n0.452120 0.650401 0.591893 Br\n0.047880 0.849599 0.591893 Br\n0.547880 0.150401 0.908107 Br\n0.952120 0.349599 0.908107 Br\n0.487976 0.171976 0.422084 N\n0.012024 0.328024 0.422084 N\n0.512024 0.671976 0.077916 N\n0.987976 0.828024 0.077916 N\n0.512024 0.828024 0.577916 N\n0.987976 0.671976 0.577916 N\n0.487976 0.328024 0.922084 N\n0.012024 0.171976 0.922084 N\n0.598184 0.219549 0.555387 N\n0.901816 0.280451 0.555387 N\n0.401816 0.719549 0.944613 N\n0.098184 0.780451 0.944613 N\n0.401816 0.780451 0.444613 N\n0.098184 0.719549 0.444613 N\n0.598184 0.280451 0.055387 N\n0.901816 0.219549 0.055387 N\n0.806907 0.858431 0.411511 N\n0.693093 0.641569 0.411511 N\n0.193093 0.358431 0.088489 N\n0.306907 0.141569 0.088489 N\n0.193093 0.141569 0.588489 N\n0.306907 0.358431 0.588489 N\n0.806907 0.641569 0.911511 N\n0.693093 0.858431 0.911511 N\n0.649037 0.888107 0.311723 N\n0.850963 0.611893 0.311723 N\n0.350963 0.388107 0.188277 N\n0.149037 0.111893 0.188277 N\n0.350963 0.111893 0.688277 N\n0.149037 0.388107 0.688277 N\n0.649037 0.611893 0.811723 N\n0.850963 0.888107 0.811723 N\n0.289716 0.937266 0.702607 N\n0.210284 0.562734 0.702607 N\n0.710284 0.437266 0.797393 N\n0.789716 0.062734 0.797393 N\n0.710284 0.062734 0.297393 N\n0.789716 0.437266 0.297393 N\n0.289716 0.562734 0.202607 N\n0.210284 0.937266 0.202607 N\n0.401958 0.922038 0.854531 N\n0.098042 0.577962 0.854531 N\n0.598042 0.422038 0.645469 N\n0.901958 0.077962 0.645469 N\n0.598042 0.077962 0.145469 N\n0.901958 0.422038 0.145469 N\n0.401958 0.577962 0.354531 N\n0.098042 0.922038 0.354531 N\n0.750000 0.250000 0.749403 O\n0.250000 0.750000 0.750597 O\n0.250000 0.750000 0.250597 O\n0.750000 0.250000 0.249403 O\n",
"nsites": 220,
"nelements": 7,
"elements": [
"H",
"Os",
"C",
"S",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-Os-S",
"density": 2.0163095795062427,
"density_atomic": 0.07382010265663559,
"volume": 2980.2180176218503,
"volume_molar": 8.15786018073043,
"formula_full": "H104 Os4 C24 S24 Br12 N48 O4",
"formula_reduced": "H26OsC6S6Br3N12O",
"formula_anonymous": "ABC3D6E6F12G26",
"energy": -1238.18550673,
"energy_per_atom": -5.628115939681819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1223.36550673,
"band_gap": 0.1293999999999999,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.4148145,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:18.238000Z",
"spacegroup": 56
},
{
"id": "mp-1182733",
"created_at": "2022-09-04T14:45:54.952542Z",
"structure_string": "Mg2 H32 C8 S8 N4 O32 F24\n1.0\n14.306928 0.000000 0.000000\n0.000000 7.111001 0.000000\n0.000000 5.227546 17.151587\nMg H C S N O F\n2 32 8 8 4 32 24\ndirect\n0.000000 0.000000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.036899 0.108814 0.246671 H\n0.215526 0.416119 0.670997 H\n0.189421 0.572482 0.369141 H\n0.463101 0.108814 0.746671 H\n0.629766 0.055907 0.291548 H\n0.810579 0.427518 0.630859 H\n0.167768 0.158544 0.211987 H\n0.784474 0.583881 0.329003 H\n0.370234 0.944093 0.708452 H\n0.308133 0.489601 0.697168 H\n0.808133 0.510399 0.802832 H\n0.877141 0.185443 0.201050 H\n0.536899 0.891186 0.253329 H\n0.832232 0.841456 0.788013 H\n0.715526 0.583881 0.829003 H\n0.129766 0.944093 0.208452 H\n0.755488 0.044588 0.585043 H\n0.377141 0.814557 0.298950 H\n0.244512 0.955412 0.414957 H\n0.284474 0.416119 0.170997 H\n0.963101 0.891186 0.753329 H\n0.689421 0.427518 0.130859 H\n0.255488 0.955412 0.914957 H\n0.691867 0.510399 0.302832 H\n0.310579 0.572482 0.869141 H\n0.122859 0.814557 0.798950 H\n0.667768 0.841456 0.288013 H\n0.870234 0.055907 0.791548 H\n0.622859 0.185443 0.701050 H\n0.744512 0.044588 0.085043 H\n0.191867 0.489601 0.197168 H\n0.332232 0.158544 0.711987 H\n0.860851 0.499190 0.584912 C\n0.655623 0.152469 0.893590 C\n0.844377 0.152469 0.393590 C\n0.344377 0.847531 0.106410 C\n0.360851 0.500810 0.915088 C\n0.139149 0.500810 0.415088 C\n0.155623 0.847531 0.606410 C\n0.639149 0.499190 0.084912 C\n0.646688 0.189383 0.423431 S\n0.679693 0.999643 0.634469 S\n0.353312 0.810617 0.576569 S\n0.853312 0.189383 0.923431 S\n0.179693 0.000357 0.865531 S\n0.320307 0.000357 0.365531 S\n0.146688 0.810617 0.076569 S\n0.820307 0.999643 0.134469 S\n0.817844 0.177672 0.167443 N\n0.182156 0.822328 0.832557 N\n0.682156 0.177672 0.667443 N\n0.317844 0.822328 0.332557 N\n0.228224 0.369642 0.201382 O\n0.950387 0.551861 0.258266 O\n0.623433 0.951992 0.265861 O\n0.771776 0.630358 0.798618 O\n0.398961 0.029868 0.418757 O\n0.548420 0.727970 0.478356 O\n0.048420 0.272030 0.021644 O\n0.132792 0.736161 0.165140 O\n0.605479 0.607557 0.519982 O\n0.898961 0.970132 0.081243 O\n0.601039 0.970132 0.581243 O\n0.101039 0.029868 0.918757 O\n0.728224 0.630358 0.298618 O\n0.451580 0.272030 0.521644 O\n0.123433 0.048008 0.234139 O\n0.049613 0.448139 0.741734 O\n0.950767 0.719539 0.265139 O\n0.394521 0.392443 0.480018 O\n0.549233 0.719539 0.765139 O\n0.271776 0.369642 0.701382 O\n0.450767 0.280461 0.234861 O\n0.367208 0.736161 0.665140 O\n0.894521 0.607557 0.019982 O\n0.549613 0.551861 0.758266 O\n0.049233 0.280461 0.734861 O\n0.876567 0.951992 0.765861 O\n0.951580 0.727970 0.978356 O\n0.632792 0.263839 0.334860 O\n0.867208 0.263839 0.834860 O\n0.450387 0.448139 0.241734 O\n0.376567 0.048008 0.734139 O\n0.105479 0.392443 0.980018 O\n0.562270 0.385405 0.088185 F\n0.972262 0.159868 0.259280 F\n0.611343 0.676383 0.091907 F\n0.178667 0.469381 0.487019 F\n0.663487 0.977324 0.881137 F\n0.111343 0.323617 0.408093 F\n0.336513 0.022676 0.118863 F\n0.472262 0.840132 0.240720 F\n0.678667 0.530619 0.012981 F\n0.437730 0.614595 0.911815 F\n0.027738 0.840132 0.740720 F\n0.062270 0.614595 0.411815 F\n0.901513 0.121683 0.454497 F\n0.098487 0.878317 0.545503 F\n0.388657 0.323617 0.908093 F\n0.163487 0.022676 0.618863 F\n0.836513 0.977324 0.381137 F\n0.527738 0.159868 0.759280 F\n0.937730 0.385405 0.588185 F\n0.321333 0.469381 0.987019 F\n0.401513 0.878317 0.045503 F\n0.821333 0.530619 0.512981 F\n0.598487 0.121683 0.954497 F\n0.888657 0.676383 0.591907 F\n",
"nsites": 110,
"nelements": 7,
"elements": [
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"H",
"C",
"S",
"N",
"O",
"F"
],
"chemical_system": "C-F-H-Mg-N-O-S",
"density": 1.386941136529967,
"density_atomic": 0.06303927986368107,
"volume": 1744.9437912023877,
"volume_molar": 9.552997389917119,
"formula_full": "Mg2 H32 C8 S8 N4 O32 F24",
"formula_reduced": "MgH16C4S4N2(O4F3)4",
"formula_anonymous": "AB2C4D4E12F16G16",
"energy": -561.4259294799999,
"energy_per_atom": -5.103872086181817,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -526.90992948,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0049595,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:14.259000Z",
"spacegroup": 14
}
]
}