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{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-is_gap_direct&page=36",
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"results": [
{
"id": "mp-1198801",
"created_at": "2022-09-04T14:41:29.279033Z",
"structure_string": "Mn2 H22 C10 N2 O12\n1.0\n4.169467 7.171522 0.000000\n-4.169467 7.171522 0.000000\n0.000000 4.524462 7.583475\nMn H C N O\n2 22 10 2 12\ndirect\n0.321638 0.827661 0.604659 Mn\n0.827661 0.321638 0.104659 Mn\n0.185701 0.691749 0.355076 H\n0.691749 0.185701 0.855076 H\n0.959467 0.820127 0.324578 H\n0.820127 0.959467 0.824578 H\n0.482327 0.169093 0.350548 H\n0.169093 0.482327 0.850548 H\n0.560737 0.651084 0.871097 H\n0.651084 0.560737 0.371097 H\n0.022389 0.159128 0.775519 H\n0.159128 0.022389 0.275519 H\n0.951676 0.597325 0.615840 H\n0.597325 0.951676 0.115840 H\n0.121196 0.401740 0.519288 H\n0.401740 0.121196 0.019288 H\n0.884156 0.529103 0.492729 H\n0.529103 0.884156 0.992729 H\n0.182135 0.735442 0.066060 H\n0.735442 0.182135 0.566060 H\n0.015782 0.609882 0.175105 H\n0.609882 0.015782 0.675105 H\n0.258523 0.485857 0.190815 H\n0.485857 0.258523 0.690815 H\n0.612073 0.033769 0.355001 C\n0.033769 0.612073 0.855001 C\n0.577331 0.522880 0.847709 C\n0.522880 0.577331 0.347709 C\n0.135091 0.086596 0.844172 C\n0.086596 0.135091 0.344172 C\n0.001925 0.543179 0.504293 C\n0.543179 0.001925 0.004293 C\n0.136396 0.624992 0.180853 C\n0.624992 0.136396 0.680853 C\n0.071478 0.682233 0.341082 N\n0.682233 0.071478 0.841082 N\n0.589508 0.873923 0.441407 O\n0.873923 0.589508 0.941407 O\n0.357629 0.685361 0.424774 O\n0.685361 0.357629 0.924774 O\n0.777119 0.050754 0.270496 O\n0.050754 0.777119 0.770496 O\n0.141799 0.101106 0.472340 O\n0.101106 0.141799 0.972340 O\n0.288576 0.954143 0.787837 O\n0.954143 0.288576 0.287837 O\n0.489322 0.547340 0.748524 O\n0.547340 0.489322 0.248524 O\n",
"nsites": 48,
"nelements": 5,
"elements": [
"Mn",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-H-Mn-N-O",
"density": 1.7288280896130188,
"density_atomic": 0.1058403107793869,
"volume": 453.51340757162933,
"volume_molar": 5.689836618632503,
"formula_full": "Mn2 H22 C10 N2 O12",
"formula_reduced": "MnH11C5NO6",
"formula_anonymous": "ABC5D6E11",
"energy": -303.55300895000005,
"energy_per_atom": -6.324021019791668,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -291.25100895,
"band_gap": 2.9274,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 9.9984275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:11.129000Z",
"spacegroup": 9
},
{
"id": "mp-1197451",
"created_at": "2022-09-04T14:41:36.981547Z",
"structure_string": "Ni8 P16 H168 C56 Cl8\n1.0\n12.259356 0.000000 0.000000\n0.000000 19.969185 0.000000\n-0.009033 0.000000 12.231582\nNi P H C Cl\n8 16 168 56 8\ndirect\n0.213972 0.625231 0.454970 Ni\n0.786028 0.125231 0.045030 Ni\n0.786028 0.374769 0.545030 Ni\n0.213972 0.874769 0.954970 Ni\n0.713512 0.625311 0.046337 Ni\n0.286488 0.125311 0.453663 Ni\n0.286488 0.374689 0.953663 Ni\n0.713512 0.874689 0.546337 Ni\n0.177810 0.709742 0.563274 P\n0.822190 0.209742 0.936726 P\n0.822190 0.290258 0.436726 P\n0.177810 0.790258 0.063274 P\n0.239003 0.535745 0.353007 P\n0.760997 0.035745 0.146993 P\n0.760997 0.464255 0.646993 P\n0.239003 0.964255 0.853007 P\n0.677613 0.709464 0.937088 P\n0.322387 0.209464 0.562912 P\n0.322387 0.290536 0.062912 P\n0.677613 0.790536 0.437088 P\n0.739023 0.535652 0.146873 P\n0.260977 0.035652 0.353127 P\n0.260977 0.464348 0.853127 P\n0.739023 0.964348 0.646873 P\n0.384480 0.570601 0.535118 H\n0.615520 0.070601 0.964882 H\n0.615520 0.429399 0.464882 H\n0.384480 0.929399 0.035118 H\n0.415225 0.632562 0.434651 H\n0.584775 0.132562 0.065349 H\n0.584775 0.367438 0.565349 H\n0.415225 0.867438 0.934651 H\n0.383269 0.656645 0.571122 H\n0.616731 0.156645 0.928878 H\n0.616731 0.343355 0.428878 H\n0.383269 0.843355 0.071122 H\n0.232789 0.778936 0.715948 H\n0.767211 0.278936 0.784052 H\n0.767211 0.221064 0.284052 H\n0.232789 0.721064 0.215948 H\n0.277026 0.694568 0.734607 H\n0.722974 0.194568 0.765393 H\n0.722974 0.305432 0.265393 H\n0.277026 0.805432 0.234607 H\n0.349727 0.748897 0.644560 H\n0.650273 0.248897 0.855440 H\n0.650273 0.251103 0.355440 H\n0.349727 0.751103 0.144560 H\n0.245578 0.803200 0.457991 H\n0.754422 0.303200 0.042009 H\n0.754422 0.196800 0.542009 H\n0.245578 0.696800 0.957991 H\n0.106425 0.784416 0.424276 H\n0.893575 0.284416 0.075724 H\n0.893575 0.215584 0.575724 H\n0.106425 0.715584 0.924276 H\n0.138276 0.828009 0.548731 H\n0.861724 0.328009 0.951269 H\n0.861724 0.171991 0.451269 H\n0.138276 0.671991 0.048731 H\n0.982096 0.695734 0.578250 H\n0.017904 0.195734 0.921750 H\n0.017904 0.304266 0.421750 H\n0.982096 0.804266 0.078250 H\n0.051348 0.663857 0.695550 H\n0.948652 0.163857 0.804450 H\n0.948652 0.336143 0.304450 H\n0.051348 0.836143 0.195550 H\n0.033497 0.752336 0.680974 H\n0.966503 0.252336 0.819026 H\n0.966503 0.247664 0.319026 H\n0.033497 0.747664 0.180974 H\n0.157263 0.576014 0.185973 H\n0.842737 0.076014 0.314027 H\n0.842737 0.423986 0.814027 H\n0.157263 0.923986 0.685973 H\n0.303639 0.577364 0.178284 H\n0.696361 0.077364 0.321716 H\n0.696361 0.422636 0.821716 H\n0.303639 0.922636 0.678284 H\n0.231949 0.499869 0.162914 H\n0.768051 0.999869 0.337086 H\n0.768051 0.500131 0.837086 H\n0.231949 0.000131 0.662914 H\n0.434974 0.516061 0.338726 H\n0.565026 0.016061 0.161274 H\n0.565026 0.483939 0.661274 H\n0.434974 0.983939 0.838726 H\n0.376262 0.467878 0.446417 H\n0.623738 0.967878 0.053583 H\n0.623738 0.532122 0.553583 H\n0.376262 0.032122 0.946417 H\n0.357946 0.442686 0.307506 H\n0.642054 0.942686 0.192494 H\n0.642054 0.557314 0.692494 H\n0.357946 0.057314 0.807506 H\n0.148562 0.430383 0.314281 H\n0.851438 0.930383 0.185719 H\n0.851438 0.569617 0.685719 H\n0.148562 0.069617 0.814281 H\n0.138887 0.451395 0.456484 H\n0.861113 0.951395 0.043516 H\n0.861113 0.548605 0.543516 H\n0.138887 0.048605 0.956484 H\n0.054186 0.493158 0.359926 H\n0.945814 0.993158 0.140074 H\n0.945814 0.506842 0.640074 H\n0.054186 0.006842 0.859926 H\n0.892496 0.673037 0.971379 H\n0.107504 0.173037 0.528621 H\n0.107504 0.326963 0.028621 H\n0.892496 0.826963 0.471379 H\n0.917939 0.604909 0.060627 H\n0.082061 0.104909 0.439373 H\n0.082061 0.395091 0.939373 H\n0.917939 0.895091 0.560627 H\n0.870111 0.589569 0.925198 H\n0.129889 0.089569 0.574802 H\n0.129889 0.410431 0.074802 H\n0.870111 0.910431 0.425198 H\n0.844420 0.756941 0.858457 H\n0.155580 0.256941 0.641543 H\n0.155580 0.243059 0.141543 H\n0.844420 0.743059 0.358457 H\n0.791939 0.690928 0.775776 H\n0.208061 0.190928 0.724224 H\n0.208061 0.309072 0.224224 H\n0.791939 0.809072 0.275776 H\n0.727689 0.771368 0.774727 H\n0.272311 0.271368 0.725273 H\n0.272311 0.228632 0.225273 H\n0.727689 0.728632 0.274727 H\n0.634998 0.827443 0.951394 H\n0.365002 0.327443 0.548606 H\n0.365002 0.172557 0.048606 H\n0.634998 0.672557 0.451394 H\n0.608988 0.784118 0.077362 H\n0.391012 0.284118 0.422638 H\n0.391012 0.215882 0.922638 H\n0.608988 0.715882 0.577362 H\n0.746250 0.804192 0.038582 H\n0.253750 0.304192 0.461418 H\n0.253750 0.195808 0.961418 H\n0.746250 0.695808 0.538582 H\n0.534799 0.751712 0.817485 H\n0.465201 0.251712 0.682515 H\n0.465201 0.248288 0.182515 H\n0.534799 0.748288 0.317485 H\n0.549808 0.662822 0.806126 H\n0.450192 0.162822 0.693874 H\n0.450192 0.337178 0.193874 H\n0.549808 0.837178 0.306126 H\n0.481512 0.697131 0.922009 H\n0.518488 0.197131 0.577991 H\n0.518488 0.302869 0.077991 H\n0.481512 0.802869 0.422009 H\n0.739457 0.500645 0.337073 H\n0.260543 0.000645 0.162927 H\n0.260543 0.499355 0.662927 H\n0.739457 0.999355 0.837073 H\n0.801643 0.581150 0.319692 H\n0.198357 0.081150 0.180308 H\n0.198357 0.418850 0.680308 H\n0.801643 0.918850 0.819692 H\n0.655790 0.573373 0.314524 H\n0.344210 0.073373 0.185476 H\n0.344210 0.426627 0.685476 H\n0.655790 0.926627 0.814524 H\n0.857918 0.443506 0.195631 H\n0.142082 0.943506 0.304369 H\n0.142082 0.556494 0.804369 H\n0.857918 0.056494 0.695631 H\n0.875188 0.465849 0.055075 H\n0.124812 0.965849 0.444925 H\n0.124812 0.534151 0.944925 H\n0.875188 0.034151 0.555075 H\n0.935468 0.515629 0.160000 H\n0.064532 0.015629 0.340000 H\n0.064532 0.484371 0.840000 H\n0.935468 0.984371 0.660000 H\n0.553998 0.494241 0.131777 H\n0.446002 0.994241 0.368223 H\n0.446002 0.505759 0.868223 H\n0.553998 0.005759 0.631777 H\n0.644389 0.447226 0.047618 H\n0.355611 0.947226 0.452382 H\n0.355611 0.552774 0.952382 H\n0.644389 0.052774 0.547618 H\n0.642947 0.433221 0.192446 H\n0.357053 0.933221 0.307554 H\n0.357053 0.566779 0.807554 H\n0.642947 0.066779 0.692446 H\n0.363411 0.620952 0.505601 C\n0.636589 0.120952 0.994399 C\n0.636589 0.379048 0.494399 C\n0.363411 0.879048 0.005601 C\n0.268644 0.735145 0.674885 C\n0.731356 0.235145 0.825115 C\n0.731356 0.264855 0.325115 C\n0.268644 0.764855 0.174885 C\n0.165467 0.789412 0.490997 C\n0.834533 0.289412 0.009003 C\n0.834533 0.210588 0.509003 C\n0.165467 0.710588 0.990997 C\n0.048024 0.705124 0.636678 C\n0.951976 0.205124 0.863322 C\n0.951976 0.294876 0.363322 C\n0.048024 0.794876 0.136678 C\n0.232268 0.548568 0.205072 C\n0.767732 0.048568 0.294928 C\n0.767732 0.451432 0.794928 C\n0.232268 0.951432 0.705072 C\n0.364161 0.485960 0.362674 C\n0.635839 0.985960 0.137326 C\n0.635839 0.514040 0.637326 C\n0.364161 0.014040 0.862674 C\n0.135016 0.471249 0.373027 C\n0.864984 0.971249 0.126973 C\n0.864984 0.528751 0.626973 C\n0.135016 0.028751 0.873027 C\n0.863187 0.623235 0.996155 C\n0.136813 0.123235 0.503845 C\n0.136813 0.376765 0.003845 C\n0.863187 0.876765 0.496155 C\n0.769626 0.734190 0.826122 C\n0.230374 0.234190 0.673878 C\n0.230374 0.265810 0.173878 C\n0.769626 0.765810 0.326122 C\n0.665335 0.789360 0.008640 C\n0.334665 0.289360 0.491360 C\n0.334665 0.210640 0.991360 C\n0.665335 0.710640 0.508640 C\n0.547770 0.704897 0.863457 C\n0.452230 0.204897 0.636543 C\n0.452230 0.295103 0.136543 C\n0.547770 0.795103 0.363457 C\n0.733354 0.549144 0.294585 C\n0.266646 0.049144 0.205415 C\n0.266646 0.450856 0.705415 C\n0.733354 0.950856 0.794585 C\n0.863975 0.485524 0.137972 C\n0.136025 0.985524 0.362028 C\n0.136025 0.514476 0.862028 C\n0.863975 0.014476 0.637972 C\n0.634840 0.471158 0.127718 C\n0.365160 0.971158 0.372282 C\n0.365160 0.528842 0.872282 C\n0.634840 0.028842 0.627718 C\n0.048162 0.637031 0.378253 Cl\n0.951838 0.137031 0.121747 Cl\n0.951838 0.362969 0.621747 Cl\n0.048162 0.862969 0.878253 Cl\n0.547279 0.636712 0.121841 Cl\n0.452721 0.136712 0.378159 Cl\n0.452721 0.363288 0.878159 Cl\n0.547279 0.863288 0.621841 Cl\n",
"nsites": 256,
"nelements": 5,
"elements": [
"Ni",
"P",
"H",
"C",
"Cl"
],
"chemical_system": "C-Cl-H-Ni-P",
"density": 1.1593831150213252,
"density_atomic": 0.08549275983992455,
"volume": 2994.4056137540865,
"volume_molar": 7.044035976000508,
"formula_full": "Ni8 P16 H168 C56 Cl8",
"formula_reduced": "NiP2H21C7Cl",
"formula_anonymous": "ABC2D7E21",
"energy": -1294.01987425,
"energy_per_atom": -5.054765133789062,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1289.10787425,
"band_gap": 2.1377,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.2470987,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:28.807000Z",
"spacegroup": 14
},
{
"id": "mp-859095",
"created_at": "2022-09-04T14:41:37.041158Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n8.604301 -0.000026 0.000054\n-0.000017 5.309888 0.000012\n0.000051 0.000018 8.110625\nLi Mn P O\n4 4 4 16\ndirect\n0.195869 0.337949 0.535972 Li\n0.304126 0.337953 0.035968 Li\n0.695875 0.837932 0.964020 Li\n0.804136 0.838008 0.464044 Li\n0.059255 0.969381 0.827233 Mn\n0.440761 0.969391 0.327225 Mn\n0.559243 0.469378 0.672746 Mn\n0.940757 0.469336 0.172773 Mn\n0.074790 0.006407 0.248822 P\n0.425222 0.006447 0.748809 P\n0.574776 0.506423 0.251180 P\n0.925209 0.506439 0.751191 P\n0.058749 0.237762 0.364465 O\n0.073671 0.340234 0.739724 O\n0.084199 0.135554 0.071190 O\n0.218347 0.842011 0.279989 O\n0.281670 0.842032 0.779984 O\n0.415804 0.135582 0.571182 O\n0.426306 0.340224 0.239729 O\n0.441250 0.237805 0.864454 O\n0.558752 0.737762 0.135528 O\n0.573685 0.840247 0.760267 O\n0.584195 0.635575 0.428801 O\n0.718328 0.342001 0.220022 O\n0.781652 0.342047 0.720002 O\n0.915797 0.635548 0.928828 O\n0.926330 0.840207 0.260286 O\n0.941246 0.737815 0.635565 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 2.811508891879924,
"density_atomic": 0.0755618798650649,
"volume": 370.55721813699154,
"volume_molar": 7.969813311624958,
"formula_full": "Li4 Mn4 P4 O16",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
"energy": -216.33999653,
"energy_per_atom": -7.7264284475,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -198.67599653,
"band_gap": 3.0247,
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"is_magnetic": true,
"total_magnetization": 19.9981882,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:30.692000Z",
"spacegroup": 33
},
{
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"formation_energy_per_atom": null,
"energy_uncorrected": -80.73541516999998,
"band_gap": 0.375,
"is_gap_direct": true,
"is_magnetic": true,
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"updated_at": "2021-11-28T01:35:29.286000Z",
"spacegroup": 216
},
{
"id": "mp-1193851",
"created_at": "2022-09-04T14:41:28.613730Z",
"structure_string": "Rb8 Mo4 O16\n1.0\n6.480227 0.000000 0.000000\n0.000000 8.279618 0.000000\n0.000000 0.000000 11.436098\nRb Mo O\n8 4 16\ndirect\n0.250000 0.169700 0.920949 Rb\n0.250000 0.669700 0.579051 Rb\n0.750000 0.830300 0.079051 Rb\n0.750000 0.330300 0.420949 Rb\n0.250000 0.499098 0.210272 Rb\n0.250000 0.999098 0.289728 Rb\n0.750000 0.500902 0.789728 Rb\n0.750000 0.000902 0.710272 Rb\n0.250000 0.719167 0.920175 Mo\n0.250000 0.219167 0.579825 Mo\n0.750000 0.280833 0.079825 Mo\n0.750000 0.780833 0.420175 Mo\n0.250000 0.503433 0.931356 O\n0.250000 0.003433 0.568644 O\n0.750000 0.496567 0.068644 O\n0.750000 0.996567 0.431356 O\n0.250000 0.811780 0.063543 O\n0.250000 0.311780 0.436457 O\n0.750000 0.188220 0.936457 O\n0.750000 0.688220 0.563543 O\n0.022770 0.784067 0.842648 O\n0.477230 0.284067 0.657352 O\n0.522770 0.215933 0.157352 O\n0.977230 0.715933 0.342648 O\n0.977230 0.215933 0.157352 O\n0.522770 0.715933 0.342648 O\n0.477230 0.784067 0.842648 O\n0.022770 0.284067 0.657352 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Rb",
"Mo",
"O"
],
"chemical_system": "Mo-O-Rb",
"density": 3.5817254499556133,
"density_atomic": 0.04563306542062862,
"volume": 613.5901619123417,
"volume_molar": 13.196879728526119,
"formula_full": "Rb8 Mo4 O16",
"formula_reduced": "Rb2MoO4",
"formula_anonymous": "AB2C4",
"energy": -191.84959867,
"energy_per_atom": -6.851771381071429,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -168.04959867,
"band_gap": 4.5611,
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"is_magnetic": false,
"total_magnetization": 2.49e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:19.044000Z",
"spacegroup": 62
},
{
"id": "mp-777785",
"created_at": "2022-09-04T14:41:49.384580Z",
"structure_string": "Li4 Fe4 F16\n1.0\n-5.107969 5.107969 3.002005\n5.107969 -5.107969 3.002005\n5.107969 5.107969 -3.002005\nLi Fe F\n4 4 16\ndirect\n0.562410 0.875000 0.187410 Li\n0.625000 0.437590 0.312590 Li\n0.125000 0.312410 0.687410 Li\n0.687590 0.375000 0.812590 Li\n0.089303 0.875000 0.714303 Fe\n0.625000 0.910697 0.785697 Fe\n0.125000 0.839303 0.214303 Fe\n0.160697 0.375000 0.285697 Fe\n0.056773 0.823530 0.448453 F\n0.771335 0.513002 0.605538 F\n0.342536 0.236998 0.758333 F\n0.874923 0.926470 0.733243 F\n0.073530 0.806773 0.948453 F\n0.176470 0.624923 0.233243 F\n0.834203 0.228665 0.741667 F\n0.415797 0.657464 0.894462 F\n0.486998 0.092536 0.258333 F\n0.763002 0.521335 0.105538 F\n0.858320 0.125077 0.051547 F\n0.391680 0.943227 0.766757 F\n0.193227 0.141680 0.266757 F\n0.478665 0.584203 0.241667 F\n0.907464 0.165797 0.394462 F\n0.375077 0.608320 0.551547 F\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Li",
"Fe",
"F"
],
"chemical_system": "F-Fe-Li",
"density": 2.9421638286010316,
"density_atomic": 0.07660256876407251,
"volume": 313.30542026491776,
"volume_molar": 7.861538923776213,
"formula_full": "Li4 Fe4 F16",
"formula_reduced": "LiFeF4",
"formula_anonymous": "ABC4",
"energy": -138.39956424000002,
"energy_per_atom": -5.7666485100000004,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -121.98356424,
"band_gap": 2.5936,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0011499,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:28.826000Z",
"spacegroup": 122
}
]
}