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{
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"structure_string": "Ca1 Al2 H4 Pb2 O4 F6\n1.0\n7.905167 -0.706223 -1.854533\n-3.210242 7.067372 -0.104652\n0.066636 -0.029311 4.983462\nCa Al H Pb O F\n1 2 4 2 4 6\ndirect\n0.525719 0.892880 0.673814 Ca\n0.175685 0.676736 0.119005 Al\n0.827222 0.324244 0.794325 Al\n0.154112 0.498953 0.670174 H\n0.864942 0.467903 0.297330 H\n0.062959 0.850633 0.735256 H\n0.823505 0.138628 0.188682 H\n0.796730 0.755101 0.124385 Pb\n0.186483 0.151476 0.248330 Pb\n0.095236 0.477676 0.827166 O\n0.912439 0.510072 0.128154 O\n0.087300 0.850826 0.937110 O\n0.855380 0.125663 0.010795 O\n0.246721 0.860455 0.426039 F\n0.766108 0.136836 0.497737 F\n0.274636 0.563676 0.395349 F\n0.778230 0.475807 0.554192 F\n0.418543 0.814439 0.068205 F\n0.575133 0.196515 0.803951 F\n",
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{
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"formula_full": "Mn1 Ge4 H24 C8 S10 N2",
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},
{
"id": "mp-1193739",
"created_at": "2022-09-04T14:40:35.598588Z",
"structure_string": "Na2 P2 H12 N2 O8 F2\n1.0\n0.013572 0.000000 5.020376\n6.063443 0.000000 -0.062500\n0.000000 9.121176 0.000000\nNa P H N O F\n2 2 12 2 8 2\ndirect\n0.887589 0.495023 0.042005 Na\n0.387589 0.995023 0.957995 Na\n0.005636 0.002717 0.221410 P\n0.505636 0.502717 0.778590 P\n0.495945 0.838531 0.584479 H\n0.995945 0.338531 0.415521 H\n0.660104 0.021081 0.475591 H\n0.160104 0.521081 0.524409 H\n0.316964 0.025438 0.488904 H\n0.816964 0.525439 0.511096 H\n0.511634 0.111611 0.631028 H\n0.011634 0.611611 0.368972 H\n0.923363 0.859528 0.798371 H\n0.423363 0.359528 0.201629 H\n0.931954 0.113092 0.790671 H\n0.431954 0.613092 0.209329 H\n0.495732 0.001108 0.544608 N\n0.995732 0.501108 0.455392 N\n0.125361 0.190338 0.131638 O\n0.625361 0.690338 0.868362 O\n0.106400 0.773586 0.182401 O\n0.606400 0.273586 0.817599 O\n0.990820 0.048280 0.386502 O\n0.490820 0.548280 0.613498 O\n0.047681 0.983128 0.779968 O\n0.547681 0.483128 0.220032 O\n0.691416 0.995750 0.172255 F\n0.191416 0.495750 0.827745 F\n",
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"formula_full": "Na2 P2 H12 N2 O8 F2",
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{
"id": "mp-1212771",
"created_at": "2022-09-04T14:40:52.751676Z",
"structure_string": "La2 H46 C8 N12 Cl8 O20\n1.0\n0.000203 -6.901308 0.000092\n-8.868127 3.450862 -0.000247\n-0.000399 0.000329 -16.964309\nLa H C N Cl O\n2 46 8 12 8 20\ndirect\n0.733745 0.000010 0.852146 La\n0.266278 0.999991 0.352156 La\n0.805158 0.647905 0.548710 H\n0.194831 0.352059 0.048702 H\n0.842761 0.647920 0.048707 H\n0.157239 0.352080 0.548702 H\n0.531802 0.407427 0.753339 H\n0.468203 0.592581 0.253333 H\n0.875597 0.407406 0.253363 H\n0.124396 0.592603 0.753339 H\n0.246800 0.201991 0.629200 H\n0.753202 0.798014 0.129188 H\n0.955119 0.201978 0.129182 H\n0.044867 0.798034 0.629189 H\n0.614888 0.458242 0.877453 H\n0.385121 0.541750 0.377444 H\n0.843348 0.458262 0.377455 H\n0.156658 0.541751 0.877450 H\n0.866629 0.908253 0.486703 H\n0.133294 0.091761 0.986701 H\n0.041507 0.908213 0.986669 H\n0.958551 0.091799 0.486677 H\n0.848152 0.803234 0.676071 H\n0.151843 0.196758 0.176065 H\n0.955119 0.803223 0.176084 H\n0.044894 0.196793 0.676090 H\n0.725408 0.470389 0.003617 H\n0.274592 0.529600 0.503606 H\n0.744976 0.470384 0.503610 H\n0.255014 0.529588 0.003604 H\n0.527764 0.550702 0.689070 H\n0.472232 0.449313 0.189066 H\n0.022946 0.550686 0.189067 H\n0.977049 0.449334 0.689064 H\n0.216453 0.087478 0.819097 H\n0.783579 0.912510 0.319099 H\n0.871065 0.087428 0.319081 H\n0.128968 0.912571 0.819086 H\n0.449074 0.089482 0.527060 H\n0.550914 0.910514 0.027069 H\n0.640398 0.089452 0.027062 H\n0.359574 0.910535 0.527060 H\n0.505154 0.909831 0.686921 H\n0.494821 0.090178 0.186925 H\n0.404672 0.909858 0.186933 H\n0.595296 0.090137 0.686924 H\n0.909786 0.000060 0.569153 H\n0.090194 0.999904 0.069148 H\n0.648123 0.626549 0.796357 C\n0.351876 0.373440 0.296351 C\n0.978442 0.626552 0.296349 C\n0.021572 0.373475 0.796351 C\n0.770562 0.660901 0.934589 C\n0.229441 0.339087 0.434581 C\n0.890357 0.660913 0.434587 C\n0.109639 0.339059 0.934575 C\n0.668285 0.574927 0.871084 N\n0.331718 0.425070 0.371087 N\n0.906637 0.574934 0.371087 N\n0.093371 0.425076 0.871076 N\n0.790607 0.585135 0.998268 N\n0.209394 0.414874 0.498265 N\n0.794506 0.585124 0.498268 N\n0.205499 0.414865 0.998265 N\n0.553058 0.517927 0.743825 N\n0.446919 0.482073 0.243826 N\n0.964855 0.517902 0.243826 N\n0.035106 0.482120 0.743816 N\n0.523570 0.224066 0.866763 Cl\n0.476459 0.775918 0.366784 Cl\n0.700516 0.224049 0.366760 Cl\n0.299525 0.775963 0.866767 Cl\n0.589880 0.266920 0.611640 Cl\n0.410127 0.733072 0.111648 Cl\n0.677041 0.266930 0.111616 Cl\n0.322972 0.733073 0.611627 Cl\n0.854447 0.000050 0.514462 O\n0.145550 0.999967 0.014461 O\n0.594702 0.999985 0.716827 O\n0.405244 0.000014 0.216823 O\n0.100795 0.194485 0.622960 O\n0.899212 0.805523 0.122950 O\n0.093613 0.194457 0.122938 O\n0.906379 0.805558 0.622944 O\n0.637682 0.999980 0.996204 O\n0.362294 0.000012 0.496205 O\n0.910822 0.999962 0.306750 O\n0.089202 0.000031 0.806749 O\n0.711730 0.764007 0.777905 O\n0.288273 0.235998 0.277913 O\n0.052291 0.763972 0.277904 O\n0.947706 0.236030 0.777892 O\n0.842093 0.804329 0.932866 O\n0.157931 0.195662 0.432870 O\n0.962245 0.804340 0.432874 O\n0.037803 0.195673 0.932866 O\n",
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{
"id": "mp-1234626",
"created_at": "2022-09-04T14:40:39.579360Z",
"structure_string": "Mg1 Cd4 Cu4 As4 H4 O20\n1.0\n0.000000 0.000000 6.081755\n7.940722 0.077569 0.000000\n0.095373 9.430016 0.000000\nMg Cd Cu As H O\n1 4 4 4 4 20\ndirect\n0.750000 0.153001 0.870388 Mg\n0.250000 0.661579 0.305630 Cd\n0.250000 0.120497 0.193832 Cd\n0.750000 0.419377 0.629415 Cd\n0.750000 0.770774 0.809088 Cd\n0.485280 0.501741 0.003924 Cu\n0.993975 0.011670 0.510108 Cu\n0.014720 0.501741 0.003924 Cu\n0.506025 0.011670 0.510108 Cu\n0.250000 0.616255 0.632925 As\n0.250000 0.129601 0.858321 As\n0.750000 0.359976 0.324426 As\n0.750000 0.867649 0.160029 As\n0.250000 0.760387 0.026032 H\n0.250000 0.252108 0.460717 H\n0.750000 0.317556 0.056966 H\n0.750000 0.768583 0.521996 H\n0.517750 0.341137 0.222164 O\n0.985320 0.875961 0.263011 O\n0.015984 0.576122 0.738952 O\n0.485938 0.128618 0.753644 O\n0.484016 0.576122 0.738952 O\n0.014062 0.128618 0.753644 O\n0.982250 0.341137 0.222164 O\n0.514680 0.875961 0.263011 O\n0.250000 0.480369 0.492648 O\n0.250000 0.964349 0.978104 O\n0.750000 0.549338 0.412484 O\n0.750000 0.037606 0.047109 O\n0.250000 0.818507 0.560262 O\n0.250000 0.305377 0.966270 O\n0.750000 0.209180 0.469897 O\n0.750000 0.695235 0.040072 O\n0.250000 0.642889 0.066747 O\n0.250000 0.130223 0.439562 O\n0.750000 0.373029 0.961126 O\n0.750000 0.868912 0.582348 O\n",
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{
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"formula_full": "Al4 B4 P8 H20 N4 O36",
"formula_reduced": "AlBP2H5NO9",
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"structure_string": "Ca10 Ta1 Ti8 Al1 Si10 O50\n1.0\n6.683737 0.000000 0.000000\n2.921053 6.506084 0.000000\n3.306891 0.004244 21.915708\nCa Ta Ti Al Si O\n10 1 8 1 10 50\ndirect\n0.165551 0.250317 0.668897 Ca\n0.634362 0.749130 0.731121 Ca\n0.765542 0.250138 0.468892 Ca\n0.234458 0.749862 0.531108 Ca\n0.365638 0.250870 0.268879 Ca\n0.834449 0.749683 0.331103 Ca\n0.978775 0.240644 0.068947 Ca\n0.435355 0.758604 0.130903 Ca\n0.564645 0.241396 0.869097 Ca\n0.021225 0.759356 0.931053 Ca\n0.500000 0.500000 0.000000 Ta\n0.099890 0.499941 0.800327 Ti\n0.099788 0.000369 0.799819 Ti\n0.699923 0.500021 0.599990 Ti\n0.699980 0.000010 0.600040 Ti\n0.300077 0.499979 0.400010 Ti\n0.300020 0.999990 0.399960 Ti\n0.900110 0.500059 0.199673 Ti\n0.900212 0.999631 0.200181 Ti\n0.500000 0.000000 0.000000 Al\n0.163757 0.749935 0.671887 Si\n0.635600 0.250075 0.728254 Si\n0.764032 0.750118 0.471819 Si\n0.235968 0.249882 0.528181 Si\n0.364400 0.749925 0.271746 Si\n0.836243 0.250065 0.328113 Si\n0.954847 0.756774 0.071465 Si\n0.434655 0.245888 0.128149 Si\n0.565345 0.754112 0.871851 Si\n0.045153 0.243226 0.928535 Si\n0.425661 0.405271 0.775323 O\n0.239718 0.885996 0.714203 O\n0.113633 0.250203 0.772508 O\n0.045671 0.614466 0.714276 O\n0.799235 0.093487 0.775067 O\n0.000756 0.905932 0.624821 O\n0.753957 0.385723 0.685862 O\n0.686243 0.749939 0.627479 O\n0.025674 0.405940 0.575112 O\n0.560082 0.114116 0.685758 O\n0.839787 0.885947 0.514228 O\n0.374265 0.594006 0.624920 O\n0.713739 0.250048 0.572520 O\n0.645822 0.614375 0.514227 O\n0.399206 0.094143 0.575164 O\n0.600794 0.905857 0.424836 O\n0.354178 0.385625 0.485773 O\n0.286261 0.749952 0.427480 O\n0.625735 0.405994 0.375080 O\n0.160213 0.114053 0.485772 O\n0.439918 0.885884 0.314242 O\n0.974326 0.594060 0.424888 O\n0.313757 0.250061 0.372521 O\n0.246043 0.614277 0.314138 O\n0.999244 0.094068 0.375179 O\n0.200765 0.906513 0.224933 O\n0.954329 0.385534 0.285724 O\n0.886367 0.749797 0.227492 O\n0.226548 0.404268 0.174888 O\n0.760282 0.114004 0.285797 O\n0.039593 0.885451 0.114199 O\n0.574339 0.594729 0.224677 O\n0.914195 0.249408 0.172513 O\n0.846352 0.613877 0.114205 O\n0.599337 0.092837 0.175007 O\n0.795459 0.907754 0.024323 O\n0.553294 0.385687 0.086137 O\n0.487177 0.755276 0.026959 O\n0.829968 0.403643 0.974705 O\n0.362286 0.113377 0.084309 O\n0.637714 0.886623 0.915691 O\n0.170032 0.596357 0.025295 O\n0.512823 0.244724 0.973041 O\n0.446706 0.614313 0.913863 O\n0.204541 0.092246 0.975677 O\n0.400663 0.907163 0.824993 O\n0.153648 0.386123 0.885795 O\n0.085805 0.750592 0.827487 O\n0.960407 0.114549 0.885801 O\n0.773452 0.595732 0.825112 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Ta",
"Ti",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Ta-Ti",
"density": 3.6111282596138374,
"density_atomic": 0.08394512170268352,
"volume": 953.0035620574077,
"volume_molar": 7.17390199436388,
"formula_full": "Ca10 Ta1 Ti8 Al1 Si10 O50",
"formula_reduced": "Ca10TaTi8Al(SiO5)10",
"formula_anonymous": "ABC8D10E10F50",
"energy": -677.9454236500001,
"energy_per_atom": -8.474317795625002,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -643.5954236500002,
"band_gap": 2.7784,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0400912,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:00.018000Z",
"spacegroup": 2
},
{
"id": "mp-1234288",
"created_at": "2022-09-04T14:40:41.752784Z",
"structure_string": "Rb4 Mg1 V4 Cu2 P4 O24\n1.0\n5.368892 -0.068433 0.010976\n-0.767190 9.447879 -0.006127\n0.028014 -0.001570 11.897959\nRb Mg V Cu P O\n4 1 4 2 4 24\ndirect\n0.468588 0.071309 0.410139 Rb\n0.577329 0.869721 0.655015 Rb\n0.535420 0.395420 0.845549 Rb\n0.433641 0.637162 0.129927 Rb\n0.335153 0.265542 0.192746 Mg\n0.050091 0.743048 0.885394 V\n0.917508 0.242360 0.089330 V\n0.941741 0.749396 0.390162 V\n0.059908 0.249054 0.609395 V\n0.497359 0.997245 0.995015 Cu\n0.493730 0.495631 0.501122 Cu\n0.020436 0.082420 0.857759 P\n0.992846 0.920974 0.137058 P\n0.961587 0.411687 0.367248 P\n0.020886 0.581989 0.634911 P\n0.098776 0.081370 0.160135 O\n0.043000 0.311571 0.273878 O\n0.116271 0.859559 0.471585 O\n0.640244 0.310428 0.124915 O\n0.907104 0.123886 0.531931 O\n0.881844 0.621822 0.960916 O\n0.838260 0.131153 0.952110 O\n0.940627 0.426530 0.672535 O\n0.954149 0.680512 0.733479 O\n0.847195 0.618194 0.534095 O\n0.677263 0.382192 0.390516 O\n0.129721 0.382036 0.470680 O\n0.051901 0.832103 0.240924 O\n0.147991 0.869291 0.035841 O\n0.648917 0.791795 0.386195 O\n0.297355 0.103850 0.889773 O\n0.175493 0.350262 0.052283 O\n0.710569 0.916183 0.113697 O\n0.362285 0.224332 0.615713 O\n0.348222 0.709278 0.880405 O\n0.933046 0.923976 0.833930 O\n0.301884 0.605238 0.607050 O\n0.032977 0.567496 0.327757 O\n0.958684 0.172318 0.755552 O\n",
"nsites": 39,
"nelements": 6,
"elements": [
"Rb",
"Mg",
"V",
"Cu",
"P",
"O"
],
"chemical_system": "Cu-Mg-O-P-Rb-V",
"density": 3.3186835613553427,
"density_atomic": 0.0646881896919056,
"volume": 602.8921227467903,
"volume_molar": 9.30949032378556,
"formula_full": "Rb4 Mg1 V4 Cu2 P4 O24",
"formula_reduced": "Rb4MgV4Cu2(PO6)4",
"formula_anonymous": "AB2C4D4E4F24",
"energy": -282.61004374000004,
"energy_per_atom": -7.246411377948719,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -259.32204374,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.8726571,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:06.206000Z",
"spacegroup": 1
}
]
}