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{
"id": "mp-554323",
"created_at": "2022-09-04T14:39:05.322424Z",
"structure_string": "Ni12 B28 Br4 O52\n1.0\n8.595689 0.000000 0.000000\n0.000000 8.612079 0.000000\n0.000000 0.000000 12.174647\nNi B Br O\n12 28 4 52\ndirect\n0.972299 0.013132 0.506545 Ni\n0.250487 0.742281 0.231795 Ni\n0.527263 0.012984 0.504626 Ni\n0.027701 0.986868 0.006545 Ni\n0.027701 0.513132 0.506545 Ni\n0.749513 0.257719 0.731795 Ni\n0.749513 0.242281 0.231795 Ni\n0.472737 0.987016 0.004626 Ni\n0.472737 0.512984 0.504626 Ni\n0.527263 0.487016 0.004626 Ni\n0.972299 0.486868 0.006545 Ni\n0.250487 0.757719 0.731795 Ni\n0.750103 0.953932 0.853896 B\n0.501734 0.499074 0.253241 B\n0.501734 0.000926 0.753241 B\n0.596811 0.753478 0.173023 B\n0.996809 0.002904 0.753604 B\n0.096016 0.248041 0.673950 B\n0.249897 0.046068 0.353896 B\n0.996809 0.497096 0.253604 B\n0.498266 0.500926 0.753241 B\n0.754036 0.744177 0.501157 B\n0.249257 0.405832 0.326542 B\n0.403189 0.246522 0.673023 B\n0.249897 0.453932 0.853896 B\n0.403189 0.253478 0.173023 B\n0.903984 0.748041 0.673950 B\n0.903984 0.751959 0.173950 B\n0.249257 0.094168 0.826542 B\n0.096016 0.251959 0.173950 B\n0.754036 0.755823 0.001157 B\n0.003191 0.997096 0.253604 B\n0.750743 0.905832 0.326542 B\n0.750743 0.594168 0.826542 B\n0.596811 0.746522 0.673023 B\n0.003191 0.502904 0.753604 B\n0.245964 0.255823 0.001157 B\n0.245964 0.244177 0.501157 B\n0.750103 0.546068 0.353896 B\n0.498266 0.999074 0.253241 B\n0.250861 0.779501 0.017141 Br\n0.749139 0.279501 0.017141 Br\n0.749139 0.220499 0.517141 Br\n0.250861 0.720499 0.517141 Br\n0.027305 0.669414 0.733342 O\n0.827311 0.858507 0.428113 O\n0.827311 0.641493 0.928113 O\n0.910511 0.962906 0.857452 O\n0.172689 0.358507 0.428113 O\n0.089489 0.462906 0.857452 O\n0.668944 0.458941 0.277667 O\n0.940763 0.587543 0.158900 O\n0.329227 0.118317 0.438427 O\n0.668944 0.041059 0.777667 O\n0.670773 0.618317 0.438427 O\n0.749733 0.732698 0.743096 O\n0.591138 0.549293 0.848544 O\n0.837954 0.032150 0.273919 O\n0.363123 0.177306 0.069875 O\n0.027305 0.830586 0.233342 O\n0.636877 0.677306 0.069875 O\n0.542903 0.587457 0.654443 O\n0.479898 0.834298 0.733632 O\n0.520102 0.165702 0.233632 O\n0.331056 0.541059 0.777667 O\n0.162046 0.967850 0.773919 O\n0.972695 0.169414 0.733342 O\n0.408862 0.049293 0.848544 O\n0.457097 0.087457 0.654443 O\n0.250267 0.267302 0.243096 O\n0.670773 0.881683 0.938427 O\n0.591138 0.950707 0.348544 O\n0.479898 0.665702 0.233632 O\n0.363123 0.322694 0.569875 O\n0.059237 0.087543 0.158900 O\n0.059237 0.412457 0.658900 O\n0.837954 0.467850 0.773919 O\n0.089489 0.037094 0.357452 O\n0.875165 0.828112 0.068830 O\n0.636877 0.822694 0.569875 O\n0.408862 0.450707 0.348544 O\n0.972695 0.330586 0.233342 O\n0.542903 0.912543 0.154443 O\n0.457097 0.412543 0.154443 O\n0.124835 0.171888 0.568830 O\n0.875165 0.671888 0.568830 O\n0.172689 0.141493 0.928113 O\n0.940763 0.912457 0.658900 O\n0.331056 0.958941 0.277667 O\n0.124835 0.328112 0.068830 O\n0.910511 0.537094 0.357452 O\n0.250267 0.232698 0.743096 O\n0.749733 0.767302 0.243096 O\n0.329227 0.381683 0.938427 O\n0.520102 0.334298 0.733632 O\n0.162046 0.532150 0.273919 O\n",
"nsites": 96,
"nelements": 4,
"elements": [
"Ni",
"B",
"Br",
"O"
],
"chemical_system": "B-Br-Ni-O",
"density": 3.977213726426011,
"density_atomic": 0.10651877327819063,
"volume": 901.2495830127597,
"volume_molar": 5.653595675827233,
"formula_full": "Ni12 B28 Br4 O52",
"formula_reduced": "Ni3B7BrO13",
"formula_anonymous": "AB3C7D13",
"energy": -750.67705137,
"energy_per_atom": -7.819552618437499,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -682.32505137,
"band_gap": 3.1528,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 24.0001106,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:38.750000Z",
"spacegroup": 29
},
{
"id": "mp-1045596",
"created_at": "2022-09-04T14:39:05.322421Z",
"structure_string": "Y1 Cu3 Ag4 O12\n1.0\n-3.884711 3.884711 3.884711\n3.884711 -3.884711 3.884711\n3.884711 3.884711 -3.884711\nY Cu Ag O\n1 3 4 12\ndirect\n0.000000 0.000000 0.000000 Y\n0.000000 0.500000 0.500000 Cu\n0.500000 0.000000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Ag\n0.000000 0.500000 0.000000 Ag\n0.500000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Ag\n0.310122 0.155128 0.845006 O\n0.689878 0.844872 0.154994 O\n0.689878 0.534884 0.845006 O\n0.465116 0.154994 0.310122 O\n0.154994 0.310122 0.465116 O\n0.845006 0.310122 0.155128 O\n0.844872 0.154994 0.689878 O\n0.845006 0.689878 0.534884 O\n0.310122 0.465116 0.154994 O\n0.534884 0.845006 0.689878 O\n0.154994 0.689878 0.844872 O\n0.155128 0.845006 0.310122 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Y",
"Cu",
"Ag",
"O"
],
"chemical_system": "Ag-Cu-O-Y",
"density": 6.394480323517394,
"density_atomic": 0.08528916415787184,
"volume": 234.49637708935245,
"volume_molar": 7.060850952710598,
"formula_full": "Y1 Cu3 Ag4 O12",
"formula_reduced": "YCu3(AgO3)4",
"formula_anonymous": "AB3C4D12",
"energy": -107.9192494,
"energy_per_atom": -5.39596247,
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"energy_uncorrected": -99.6752494,
"band_gap": 0.0,
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"total_magnetization": 0.0016129,
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"updated_at": "2021-11-28T01:34:28.602000Z",
"spacegroup": 204
},
{
"id": "mp-1245732",
"created_at": "2022-09-04T14:39:05.312015Z",
"structure_string": "Li6 Ir3 N6\n1.0\n5.956784 0.767210 0.148444\n9.463176 5.643386 0.000000\n0.185887 -0.311707 5.656306\nLi Ir N\n6 3 6\ndirect\n0.722335 0.959450 0.836656 Li\n0.722335 0.318215 0.836656 Li\n0.277665 0.040550 0.163344 Li\n0.277665 0.681785 0.163344 Li\n0.214180 0.892910 0.682964 Li\n0.785820 0.107090 0.317036 Li\n0.000000 0.500000 0.000000 Ir\n0.000000 0.350168 0.500000 Ir\n0.000000 0.649832 0.500000 Ir\n0.596860 0.838579 0.827237 N\n0.596860 0.564561 0.827237 N\n0.403140 0.161421 0.172763 N\n0.403140 0.435439 0.172763 N\n0.594979 0.702510 0.347606 N\n0.405021 0.297490 0.652394 N\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Li",
"Ir",
"N"
],
"chemical_system": "Ir-Li-N",
"density": 7.854381212297635,
"density_atomic": 0.10102025620920065,
"volume": 148.4850718348687,
"volume_molar": 5.96132002232194,
"formula_full": "Li6 Ir3 N6",
"formula_reduced": "Li2IrN2",
"formula_anonymous": "AB2C2",
"energy": -88.5886937,
"energy_per_atom": -5.905912913333333,
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"updated_at": "2021-11-28T01:34:42.952000Z",
"spacegroup": 12
},
{
"id": "mp-770929",
"created_at": "2022-09-04T14:39:05.308928Z",
"structure_string": "Na3 Li3 Mn2 P2 C2 O14\n1.0\n8.815864 0.334648 0.105590\n0.256113 6.752439 -0.052669\n0.045958 -0.039498 5.160699\nNa Li Mn P C O\n3 3 2 2 2 14\ndirect\n0.084387 0.210119 0.743455 Na\n0.245226 0.517555 0.247964 Na\n0.751350 0.491527 0.754237 Na\n0.295037 0.054786 0.215627 Li\n0.714387 0.951251 0.778341 Li\n0.906801 0.805992 0.262388 Li\n0.359482 0.758230 0.778547 Mn\n0.650091 0.235345 0.223205 Mn\n0.422100 0.244582 0.712740 P\n0.584951 0.750799 0.289135 P\n0.035901 0.762292 0.737739 C\n0.954415 0.237147 0.260519 C\n0.100969 0.236718 0.281508 O\n0.062576 0.752802 0.983436 O\n0.148542 0.766550 0.569783 O\n0.326966 0.078233 0.823239 O\n0.338012 0.444790 0.800006 O\n0.428754 0.230098 0.409395 O\n0.419432 0.780946 0.187662 O\n0.587706 0.221335 0.811053 O\n0.575858 0.768607 0.591863 O\n0.662651 0.547940 0.204399 O\n0.688597 0.910549 0.180758 O\n0.866562 0.236597 0.466690 O\n0.891290 0.235047 0.035695 O\n0.897956 0.770162 0.650615 O\n",
"nsites": 26,
"nelements": 6,
"elements": [
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"Li",
"Mn",
"P",
"C",
"O"
],
"chemical_system": "C-Li-Mn-Na-O-P",
"density": 2.759115231605815,
"density_atomic": 0.08476957829082364,
"volume": 306.7138061109656,
"volume_molar": 7.104129667059934,
"formula_full": "Na3 Li3 Mn2 P2 C2 O14",
"formula_reduced": "Na3Li3Mn2P2(CO7)2",
"formula_anonymous": "A2B2C2D3E3F14",
"energy": -188.783342,
"energy_per_atom": -7.26089776923077,
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"updated_at": "2021-11-28T01:34:28.969000Z",
"spacegroup": 1
},
{
"id": "mp-1181132",
"created_at": "2022-09-04T14:39:05.306782Z",
"structure_string": "K6 Na2 Ce2 C6 O30\n1.0\n8.293412 0.000000 0.000000\n-3.186522 9.135728 0.000000\n-1.627623 -2.379410 9.951114\nK Na Ce C O\n6 2 2 6 30\ndirect\n0.723492 0.776152 0.021133 K\n0.276508 0.223848 0.978867 K\n0.602449 0.994796 0.349277 K\n0.397551 0.005204 0.650723 K\n0.827351 0.670281 0.593886 K\n0.172649 0.329719 0.406114 K\n0.236320 0.610172 0.736934 Na\n0.763680 0.389828 0.263066 Na\n0.179526 0.643865 0.160519 Ce\n0.820474 0.356135 0.839481 Ce\n0.481803 0.571918 0.230474 C\n0.518197 0.428082 0.769526 C\n0.181655 0.945199 0.158337 C\n0.818345 0.054801 0.841663 C\n0.176631 0.691053 0.437110 C\n0.823369 0.308947 0.562890 C\n0.931220 0.391508 0.079027 O\n0.068780 0.608492 0.920973 O\n0.857147 0.500678 0.064624 O\n0.142853 0.499322 0.935376 O\n0.321057 0.476800 0.219945 O\n0.678943 0.523200 0.780055 O\n0.487147 0.692551 0.183857 O\n0.512853 0.307449 0.816143 O\n0.617060 0.549785 0.280216 O\n0.382940 0.450215 0.719784 O\n0.320184 0.915162 0.138875 O\n0.679816 0.084838 0.861125 O\n0.182743 0.079730 0.174945 O\n0.817257 0.920270 0.825055 O\n0.046751 0.830108 0.159878 O\n0.953249 0.169892 0.840122 O\n0.299050 0.779543 0.390222 O\n0.700950 0.220457 0.609778 O\n0.055134 0.578744 0.345223 O\n0.944866 0.421256 0.654777 O\n0.175002 0.711889 0.560606 O\n0.824998 0.288111 0.439394 O\n0.632424 0.847388 0.575122 O\n0.367576 0.152612 0.424878 O\n0.948925 0.936623 0.467101 O\n0.051075 0.063377 0.532899 O\n0.078244 0.930132 0.790607 O\n0.921756 0.069868 0.209393 O\n0.527653 0.134940 0.124859 O\n0.472347 0.865060 0.875141 O\n",
"nsites": 46,
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"elements": [
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"Na",
"Ce",
"C",
"O"
],
"chemical_system": "C-Ce-K-Na-O",
"density": 2.4509624851744642,
"density_atomic": 0.06101122269995745,
"volume": 753.9596481489967,
"volume_molar": 9.870545931550721,
"formula_full": "K6 Na2 Ce2 C6 O30",
"formula_reduced": "K3NaCe(CO5)3",
"formula_anonymous": "ABC3D3E15",
"energy": -286.39579774,
"energy_per_atom": -6.2259956030434775,
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"updated_at": "2021-11-28T01:34:28.595000Z",
"spacegroup": 2
},
{
"id": "mp-1197081",
"created_at": "2022-09-04T14:39:05.305463Z",
"structure_string": "Na2 Mn4 Si6 B2 H4 O22\n1.0\n6.921192 0.000000 0.000000\n-1.679858 7.448413 0.000000\n-1.925109 -2.085713 8.562837\nNa Mn Si B H O\n2 4 6 2 4 22\ndirect\n0.112555 0.351331 0.185158 Na\n0.887445 0.648669 0.814842 Na\n0.870702 0.124535 0.390338 Mn\n0.129298 0.875465 0.609662 Mn\n0.381001 0.130478 0.401567 Mn\n0.618999 0.869522 0.598433 Mn\n0.268900 0.471577 0.617053 Si\n0.731100 0.528423 0.382947 Si\n0.538439 0.256790 0.783851 Si\n0.461561 0.743210 0.216149 Si\n0.982592 0.258947 0.772649 Si\n0.017408 0.741053 0.227351 Si\n0.278131 0.127050 0.966805 B\n0.721869 0.872950 0.033195 B\n0.702818 0.137264 0.083573 H\n0.297182 0.862736 0.916427 H\n0.452650 0.237871 0.182656 H\n0.547350 0.762129 0.817344 H\n0.559633 0.922101 0.364195 O\n0.440367 0.077899 0.635805 O\n0.187263 0.314524 0.452438 O\n0.812737 0.685476 0.547562 O\n0.477497 0.214164 0.940392 O\n0.522503 0.785836 0.059608 O\n0.913888 0.077767 0.627848 O\n0.086112 0.922233 0.372152 O\n0.126285 0.227832 0.926455 O\n0.873715 0.772168 0.073545 O\n0.673447 0.314633 0.395727 O\n0.326553 0.685367 0.604273 O\n0.092098 0.444148 0.718021 O\n0.907902 0.555852 0.281979 O\n0.791288 0.321031 0.828728 O\n0.208712 0.678969 0.171272 O\n0.475472 0.437803 0.730796 O\n0.524528 0.562197 0.269204 O\n0.803352 0.071593 0.124525 O\n0.196648 0.928407 0.875475 O\n0.321573 0.141815 0.139556 O\n0.678427 0.858185 0.860444 O\n",
"nsites": 40,
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"O"
],
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"volume": 441.4304864988943,
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"formula_full": "Na2 Mn4 Si6 B2 H4 O22",
"formula_reduced": "NaMn2Si3BH2O11",
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"energy": -312.09582247,
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},
{
"id": "mp-1027292",
"created_at": "2022-09-04T14:39:05.298646Z",
"structure_string": "Mo2 W2 Se2 S6\n1.0\n1.610094 -2.788764 0.000000\n1.610094 2.788764 0.000000\n0.000000 0.000000 36.337649\nMo W Se S\n2 2 2 6\ndirect\n0.000000 0.000000 0.093923 Mo\n0.000000 0.000000 0.469671 Mo\n0.333333 0.666667 0.281798 W\n0.333333 0.666667 0.657553 W\n0.333333 0.666667 0.422591 Se\n0.333333 0.666667 0.516713 Se\n0.000000 0.000000 0.324754 S\n0.000000 0.000000 0.700534 S\n0.333333 0.666667 0.051086 S\n0.333333 0.666667 0.136749 S\n0.000000 0.000000 0.238808 S\n0.000000 0.000000 0.614568 S\n",
"nsites": 12,
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"elements": [
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"Se",
"S"
],
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"density": 4.629974796392422,
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"volume": 326.3246015301386,
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"formula_full": "Mo2 W2 Se2 S6",
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"formula_anonymous": "ABCD3",
"energy": -92.77197239,
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"updated_at": "2021-11-28T01:34:24.070000Z",
"spacegroup": 156
},
{
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{
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}