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{
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"results": [
{
"id": "mp-1245292",
"created_at": "2022-09-04T14:39:17.549772Z",
"structure_string": "Ti39 O65\n1.0\n10.849975 0.150225 -0.130690\n0.141030 10.957948 0.039908\n-0.119023 0.040419 10.804587\nTi O\n39 65\ndirect\n0.418607 0.694162 0.901964 Ti\n0.694757 0.669812 0.552095 Ti\n0.615835 0.294181 0.379373 Ti\n0.600177 0.372786 0.641727 Ti\n0.220481 0.594880 0.073048 Ti\n0.294142 0.018514 0.917338 Ti\n0.762604 0.168685 0.078912 Ti\n0.821358 0.147666 0.557983 Ti\n0.578553 0.039082 0.701126 Ti\n0.172525 0.402523 0.546950 Ti\n0.921763 0.692662 0.086050 Ti\n0.350964 0.461814 0.364665 Ti\n0.599490 0.402377 0.904248 Ti\n0.068753 0.901506 0.182582 Ti\n0.814374 0.775698 0.319279 Ti\n0.907752 0.489301 0.486814 Ti\n0.567326 0.926673 0.469128 Ti\n0.208749 0.761615 0.754908 Ti\n0.372864 0.205821 0.503943 Ti\n0.913322 0.796283 0.679388 Ti\n0.808600 0.895276 0.930503 Ti\n0.762760 0.537513 0.226047 Ti\n0.087579 0.945227 0.443299 Ti\n0.029510 0.000022 0.927502 Ti\n0.610503 0.039552 0.258577 Ti\n0.677609 0.660339 0.994047 Ti\n0.957846 0.533304 0.762761 Ti\n0.060592 0.305481 0.017448 Ti\n0.532708 0.955885 0.958557 Ti\n0.431345 0.633987 0.554332 Ti\n0.044845 0.449130 0.271170 Ti\n0.391212 0.227695 0.754187 Ti\n0.316816 0.980441 0.216086 Ti\n0.133701 0.696765 0.333541 Ti\n0.266223 0.999011 0.636618 Ti\n0.361286 0.227582 0.110797 Ti\n0.100846 0.189066 0.362588 Ti\n0.852145 0.269869 0.862759 Ti\n0.501521 0.455935 0.133676 Ti\n0.852959 0.055088 0.990579 O\n0.182024 0.970647 0.056943 O\n0.828419 0.691960 0.914891 O\n0.846749 0.171777 0.719547 O\n0.711335 0.919011 0.331895 O\n0.964709 0.126332 0.474732 O\n0.665085 0.952814 0.835426 O\n0.536394 0.767269 0.526623 O\n0.534817 0.203163 0.643402 O\n0.563701 0.589264 0.874294 O\n0.465733 0.939888 0.307837 O\n0.047751 0.043820 0.273675 O\n0.078024 0.291770 0.203456 O\n0.438193 0.988125 0.591343 O\n0.018526 0.352936 0.426115 O\n0.409049 0.047837 0.073475 O\n0.278141 0.133568 0.255816 O\n0.241860 0.311131 0.409429 O\n0.234382 0.233808 0.005325 O\n0.387342 0.357584 0.227651 O\n0.846091 0.589933 0.633991 O\n0.489541 0.319101 0.023466 O\n0.746969 0.714945 0.162724 O\n0.270982 0.536665 0.522073 O\n0.275286 0.309971 0.644140 O\n0.026649 0.586116 0.412618 O\n0.211114 0.843069 0.580615 O\n0.706441 0.187609 0.251761 O\n0.646076 0.015532 0.090001 O\n0.101331 0.710843 0.147489 O\n0.208177 0.535886 0.264756 O\n0.890105 0.273263 0.062877 O\n0.254155 0.113361 0.769721 O\n0.215746 0.864320 0.306529 O\n0.546357 0.782684 0.005271 O\n0.386800 0.872833 0.868717 O\n0.737197 0.304781 0.515380 O\n0.745227 0.796769 0.650869 O\n0.472400 0.361417 0.477189 O\n0.432415 0.606652 0.379519 O\n0.237212 0.686578 0.924048 O\n0.927310 0.523853 0.158467 O\n0.049444 0.681749 0.746695 O\n0.029239 0.440276 0.642247 O\n0.953613 0.863868 0.043171 O\n0.728285 0.388140 0.769502 O\n0.028039 0.170262 0.901937 O\n0.776624 0.613273 0.399412 O\n0.690187 0.243357 0.938221 O\n0.957977 0.410661 0.885507 O\n0.364459 0.676564 0.720792 O\n0.399508 0.583678 0.067688 O\n0.673657 0.492898 0.061810 O\n0.470161 0.090446 0.849701 O\n0.211720 0.088300 0.492668 O\n0.622864 0.435148 0.279140 O\n0.477334 0.379998 0.780317 O\n0.162710 0.919548 0.816507 O\n0.923033 0.915312 0.801288 O\n0.144683 0.463017 0.027458 O\n0.691513 0.029464 0.556204 O\n0.518616 0.150587 0.383211 O\n0.986513 0.820085 0.331573 O\n0.578353 0.543792 0.598981 O\n0.969543 0.882169 0.556505 O\n",
"nsites": 104,
"nelements": 2,
"elements": [
"Ti",
"O"
],
"chemical_system": "O-Ti",
"density": 3.7586827368306595,
"density_atomic": 0.0809857566568522,
"volume": 1284.1764316738104,
"volume_molar": 7.436049261744432,
"formula_full": "Ti39 O65",
"formula_reduced": "Ti3O5",
"formula_anonymous": "A3B5",
"energy": -960.33506071,
"energy_per_atom": -9.233990968365385,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -915.68006071,
"band_gap": 0.0350999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 6.0016178,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:43.080000Z",
"spacegroup": 1
},
{
"id": "mp-1245968",
"created_at": "2022-09-04T14:39:17.650293Z",
"structure_string": "Ba6 Ru6 N10\n1.0\n6.100365 -0.435623 -0.258298\n-1.258635 8.032466 0.212143\n-2.204977 -2.943834 8.386626\nBa Ru N\n6 6 10\ndirect\n0.756729 0.427117 0.611897 Ba\n0.243271 0.572883 0.388103 Ba\n0.655438 0.863129 0.878689 Ba\n0.344562 0.136871 0.121311 Ba\n0.719200 0.711754 0.231031 Ba\n0.280800 0.288246 0.768969 Ba\n0.892803 0.334938 0.988521 Ru\n0.107197 0.665062 0.011479 Ru\n0.694228 0.985485 0.584079 Ru\n0.305772 0.014515 0.415921 Ru\n0.077108 0.840111 0.670036 Ru\n0.922892 0.159889 0.329964 Ru\n0.830568 0.163361 0.789268 N\n0.169432 0.836639 0.210732 N\n0.729934 0.738994 0.555389 N\n0.270066 0.261006 0.444611 N\n0.755428 0.527017 0.928204 N\n0.244572 0.472983 0.071796 N\n0.338114 0.938230 0.604551 N\n0.661886 0.061770 0.395449 N\n0.144207 0.771573 0.852197 N\n0.855793 0.228427 0.147803 N\n",
"nsites": 22,
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"elements": [
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"Ru",
"N"
],
"chemical_system": "Ba-N-Ru",
"density": 6.4415975778543455,
"density_atomic": 0.054342965713845726,
"volume": 404.83620485207985,
"volume_molar": 11.081730047106454,
"formula_full": "Ba6 Ru6 N10",
"formula_reduced": "Ba3Ru3N5",
"formula_anonymous": "A3B3C5",
"energy": -159.07650170000002,
"energy_per_atom": -7.230750077272728,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -155.4665017,
"band_gap": 0.0,
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"total_magnetization": 0.0028846,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.434000Z",
"spacegroup": 2
},
{
"id": "mp-775589",
"created_at": "2022-09-04T14:39:16.176689Z",
"structure_string": "Ti3 Cu1 Sn2 P6 O24\n1.0\n7.904690 -4.327237 0.000000\n7.904690 4.327237 0.000000\n5.535846 0.000000 7.110802\nTi Cu Sn P O\n3 1 2 6 24\ndirect\n0.144418 0.144418 0.144418 Ti\n0.352347 0.352347 0.352347 Ti\n0.650465 0.650465 0.650465 Ti\n0.848345 0.848345 0.848345 Cu\n0.987930 0.987930 0.987930 Sn\n0.501533 0.501533 0.501533 Sn\n0.462491 0.751643 0.041226 P\n0.751643 0.041226 0.462491 P\n0.962318 0.535275 0.252503 P\n0.252503 0.962318 0.535275 P\n0.535275 0.252503 0.962318 P\n0.041226 0.462491 0.751643 P\n0.493497 0.302272 0.123832 O\n0.123832 0.493497 0.302272 O\n0.276281 0.923387 0.064313 O\n0.302272 0.123832 0.493497 O\n0.620191 0.782742 0.022183 O\n0.427352 0.578108 0.222847 O\n0.923387 0.064313 0.276281 O\n0.578108 0.222847 0.427352 O\n0.997001 0.372121 0.210093 O\n0.222847 0.427352 0.578108 O\n0.944634 0.719714 0.083902 O\n0.210093 0.997001 0.372121 O\n0.782742 0.022183 0.620191 O\n0.064313 0.276281 0.923387 O\n0.777627 0.556881 0.427483 O\n0.022183 0.620191 0.782742 O\n0.427483 0.777627 0.556881 O\n0.083902 0.944634 0.719714 O\n0.556881 0.427483 0.777627 O\n0.372121 0.210093 0.997001 O\n0.713284 0.871467 0.498295 O\n0.719714 0.083902 0.944634 O\n0.871467 0.498295 0.713284 O\n0.498295 0.713284 0.871467 O\n",
"nsites": 36,
"nelements": 5,
"elements": [
"Ti",
"Cu",
"Sn",
"P",
"O"
],
"chemical_system": "Cu-O-P-Sn-Ti",
"density": 3.4626784551489567,
"density_atomic": 0.0740045452963152,
"volume": 486.4566068996913,
"volume_molar": 8.137528223283134,
"formula_full": "Ti3 Cu1 Sn2 P6 O24",
"formula_reduced": "Ti3CuSn2(PO4)6",
"formula_anonymous": "AB2C3D6E24",
"energy": -284.1812225,
"energy_per_atom": -7.893922847222222,
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"updated_at": "2021-11-28T01:34:38.349000Z",
"spacegroup": 146
},
{
"id": "mp-22768",
"created_at": "2022-09-04T14:39:16.266753Z",
"structure_string": "Nd4 Ge4 Ir2\n1.0\n2.131728 5.573302 0.000000\n-2.131728 5.573302 0.000000\n0.000000 0.165687 10.152872\nNd Ge Ir\n4 4 2\ndirect\n0.703850 0.703850 0.302470 Nd\n0.296150 0.296150 0.697530 Nd\n0.136139 0.136139 0.034538 Nd\n0.863861 0.863861 0.965462 Nd\n0.574992 0.574992 0.822606 Ge\n0.425008 0.425008 0.177394 Ge\n0.884505 0.884505 0.506432 Ge\n0.115495 0.115495 0.493568 Ge\n0.003189 0.003189 0.714550 Ir\n0.996811 0.996811 0.285450 Ir\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Nd",
"Ge",
"Ir"
],
"chemical_system": "Ge-Ir-Nd",
"density": 8.617414272174692,
"density_atomic": 0.04145116365528893,
"volume": 241.24775080286693,
"volume_molar": 14.528279133682677,
"formula_full": "Nd4 Ge4 Ir2",
"formula_reduced": "Nd2Ge2Ir",
"formula_anonymous": "AB2C2",
"energy": -59.926862060000005,
"energy_per_atom": -5.992686206,
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"updated_at": "2021-11-28T01:34:39.053000Z",
"spacegroup": 12
},
{
"id": "mp-961710",
"created_at": "2022-09-04T14:39:16.268145Z",
"structure_string": "V1 Si1 Pt1\n1.0\n0.000000 2.911216 2.911216\n2.911216 0.000000 2.911216\n2.911216 2.911216 0.000000\nV Si Pt\n1 1 1\ndirect\n0.500000 0.500000 0.500000 V\n0.000000 0.000000 0.000000 Si\n0.250000 0.250000 0.250000 Pt\n",
"nsites": 3,
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"elements": [
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"Si",
"Pt"
],
"chemical_system": "Pt-Si-V",
"density": 9.224063359276554,
"density_atomic": 0.060795015101092205,
"volume": 49.34615107852986,
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"formula_full": "V1 Si1 Pt1",
"formula_reduced": "VSiPt",
"formula_anonymous": "ABC",
"energy": -21.87157933,
"energy_per_atom": -7.290526443333333,
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"band_gap": 0.0,
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"is_magnetic": true,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:34.854000Z",
"spacegroup": 216
},
{
"id": "mp-1184761",
"created_at": "2022-09-04T14:39:16.312639Z",
"structure_string": "Ir3 Os1\n1.0\n3.869663 0.000000 0.000000\n0.000000 3.869663 0.000000\n0.000000 0.000000 3.869663\nIr Os\n3 1\ndirect\n0.000000 0.500000 0.500000 Ir\n0.500000 0.500000 0.000000 Ir\n0.500000 0.000000 0.500000 Ir\n0.000000 0.000000 0.000000 Os\n",
"nsites": 4,
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"elements": [
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"Os"
],
"chemical_system": "Ir-Os",
"density": 21.976455121748085,
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"volume": 57.94546267259782,
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"formula_full": "Ir3 Os1",
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"formula_anonymous": "AB3",
"energy": -37.65596041,
"energy_per_atom": -9.4139901025,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:32.322000Z",
"spacegroup": 221
},
{
"id": "mp-1212728",
"created_at": "2022-09-04T14:39:16.505246Z",
"structure_string": "P12 N14 Cl2 O38\n1.0\n6.275354 -0.198722 0.025592\n-3.288728 9.431803 -1.853655\n0.502687 0.550546 19.938207\nP N Cl O\n12 14 2 38\ndirect\n0.467967 0.101451 0.649711 P\n0.532033 0.898549 0.350289 P\n0.513443 0.178768 0.427203 P\n0.486557 0.821232 0.572797 P\n0.971534 0.133985 0.145111 P\n0.028466 0.866015 0.854889 P\n0.013253 0.850239 0.095207 P\n0.986747 0.149761 0.904793 P\n0.244459 0.292527 0.037798 P\n0.755541 0.707473 0.962202 P\n0.248495 0.688881 0.442619 P\n0.751505 0.311119 0.557381 P\n0.867897 0.290919 0.746033 N\n0.132103 0.709081 0.253967 N\n0.638406 0.707594 0.155645 N\n0.361594 0.292406 0.844355 N\n0.500000 0.000000 0.000000 N\n0.998019 0.446381 0.091232 N\n0.001981 0.553619 0.908768 N\n0.880574 0.256805 0.353622 N\n0.119426 0.743195 0.646378 N\n0.174216 0.393361 0.599476 N\n0.825784 0.606639 0.400524 N\n0.301392 0.144790 0.227993 N\n0.698608 0.855210 0.772007 N\n0.000000 0.000000 0.500000 N\n0.576246 0.577167 0.203909 Cl\n0.423754 0.422833 0.796091 Cl\n0.145129 0.285243 0.871809 O\n0.854871 0.714757 0.128191 O\n0.574396 0.238398 0.610455 O\n0.425604 0.761602 0.389545 O\n0.219490 0.058285 0.653234 O\n0.780510 0.941715 0.346766 O\n0.253450 0.892705 0.114132 O\n0.746550 0.107295 0.885868 O\n0.785664 0.188740 0.149769 O\n0.214336 0.811260 0.850231 O\n0.035639 0.196951 0.985733 O\n0.964361 0.803049 0.014267 O\n0.190834 0.438806 0.063177 O\n0.809166 0.561194 0.936823 O\n0.106348 0.032773 0.887085 O\n0.893652 0.967227 0.112915 O\n0.220958 0.541624 0.445018 O\n0.779042 0.458376 0.554982 O\n0.015280 0.716485 0.419502 O\n0.984720 0.283515 0.580498 O\n0.442855 0.013400 0.399018 O\n0.557145 0.986600 0.600982 O\n0.326429 0.229929 0.444910 O\n0.673571 0.770071 0.555090 O\n0.116489 0.605829 0.272423 O\n0.883511 0.394171 0.727577 O\n0.675954 0.263977 0.371187 O\n0.324046 0.736023 0.628813 O\n0.610572 0.139299 0.716636 O\n0.389428 0.860701 0.283364 O\n0.186888 0.206677 0.100412 O\n0.813112 0.793323 0.899588 O\n0.094172 0.151919 0.218277 O\n0.905828 0.848081 0.781723 O\n0.689565 0.195545 0.488927 O\n0.310435 0.804455 0.511073 O\n0.475506 0.324066 0.014003 O\n0.524494 0.675934 0.985997 O\n",
"nsites": 66,
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"elements": [
"P",
"N",
"Cl",
"O"
],
"chemical_system": "Cl-N-O-P",
"density": 1.764078072411276,
"density_atomic": 0.05624240298146528,
"volume": 1173.4918229178497,
"volume_molar": 10.70747414897013,
"formula_full": "P12 N14 Cl2 O38",
"formula_reduced": "P6N7ClO19",
"formula_anonymous": "AB6C7D19",
"energy": -438.7341761,
"energy_per_atom": -6.647487516666667,
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"energy_uncorrected": -411.4001761,
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"updated_at": "2021-11-28T01:34:29.771000Z",
"spacegroup": 2
},
{
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