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{
"id": "jvasp-74693",
"created_at": "2022-09-04T14:35:49.713321Z",
"updated_at": "2022-09-04T14:35:49.713342Z",
"structure_string": "Ca2 Be1 Mo1\n1.0\n-2.212105 2.212105 4.220317\n2.212105 -2.212105 4.220317\n2.212105 2.212105 -4.220317\nCa Be Mo\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.750001 0.500001 Ca\n0.750001 0.250000 0.500001 Be\n0.500000 0.500000 0.000000 Mo\n",
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{
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"created_at": "2022-09-04T14:36:11.387593Z",
"updated_at": "2022-09-04T14:36:11.387614Z",
"structure_string": "Li1 Mn1 Be1\n1.0\n1.200564 -2.079437 0.000000\n1.200564 2.079437 -0.000000\n0.000000 -0.000000 6.336412\nLi Mn Be\n1 1 1\ndirect\n0.666666 0.333331 0.331617 Li\n0.333331 0.666666 0.683193 Mn\n0.000000 0.000000 0.985190 Be\n",
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{
"id": "jvasp-122975",
"created_at": "2022-09-04T14:38:55.495081Z",
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"structure_string": "Rb1 V1\n1.0\n3.933867 0.000000 -0.000000\n0.000000 3.933867 0.000000\n-0.000000 0.000000 3.933867\nRb V\n1 1\ndirect\n0.000000 0.000000 0.000000 Rb\n0.500000 0.500000 0.500000 V\n",
"nsites": 2,
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"volume": 60.877809646719214,
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"formula_full": "Rb1 V1",
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"spacegroup": 221
},
{
"id": "jvasp-21353",
"created_at": "2022-09-04T14:37:09.067486Z",
"updated_at": "2022-09-04T14:37:09.067505Z",
"structure_string": "Mg2 Fe2 Si4 O12\n1.0\n4.896522 -0.148769 0.849474\n0.979578 6.425005 0.551901\n-0.250319 0.010258 6.517829\nMg Fe Si O\n2 2 4 12\ndirect\n0.750000 0.273908 0.726092 Mg\n0.250001 0.726093 0.273908 Mg\n0.249999 0.081508 0.918493 Fe\n0.749999 0.918494 0.081506 Fe\n0.285621 0.208848 0.396038 Si\n0.214378 0.603963 0.791152 Si\n0.785621 0.396038 0.208848 Si\n0.714378 0.791153 0.603961 Si\n0.650430 0.969797 0.772107 O\n0.849569 0.227891 0.030203 O\n0.629406 0.619009 0.146284 O\n0.870593 0.853717 0.380991 O\n0.370593 0.380991 0.853716 O\n-0.086558 0.584875 0.703620 O\n0.086557 0.415126 0.296380 O\n0.413443 0.703621 0.584875 O\n0.349568 0.030204 0.227892 O\n0.586558 0.296381 0.415124 O\n0.129407 0.146283 0.619008 O\n0.150431 0.772109 0.969796 O\n",
"nsites": 20,
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"elements": [
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"O"
],
"chemical_system": "Fe-Mg-O-Si",
"density": 3.7206256456267996,
"density_atomic": 0.09644620403367783,
"volume": 207.36948851834796,
"volume_molar": 6.244041245933476,
"formula_full": "Mg2 Fe2 Si4 O12",
"formula_reduced": "MgFe(SiO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.535343275,
"spacegroup": 15
},
{
"id": "jvasp-99630",
"created_at": "2022-09-04T14:36:39.654055Z",
"updated_at": "2022-09-04T14:36:39.654075Z",
"structure_string": "K2 Y1 Hg1 Br6\n1.0\n7.029040 -0.000000 4.058218\n2.343013 6.627043 4.058218\n-0.000000 -0.000000 8.116436\nK Y Hg Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750001 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.500001 Hg\n0.759163 0.240837 0.240837 Br\n0.240837 0.240837 0.759164 Br\n0.240836 0.759163 0.759164 Br\n0.240836 0.759163 0.240837 Br\n0.759163 0.240837 0.759164 Br\n0.759163 0.759163 0.240837 Br\n",
"nsites": 10,
"nelements": 4,
"elements": [
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"Hg",
"Br"
],
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"density": 3.720583373660636,
"density_atomic": 0.026449582927167828,
"volume": 378.07779531103483,
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"formula_full": "K2 Y1 Hg1 Br6",
"formula_reduced": "K2YHgBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
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{
"id": "jvasp-58363",
"created_at": "2022-09-04T14:37:18.711071Z",
"updated_at": "2022-09-04T14:37:18.711101Z",
"structure_string": "Li2 Y4 Si4\n1.0\n7.156745 -0.000000 -0.000000\n-0.000000 7.156745 0.000000\n-0.000000 0.000000 4.199030\nLi Y Si\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.000000 Li\n0.821183 0.678816 0.500000 Y\n0.178816 0.321183 0.500000 Y\n0.678816 0.178816 0.500000 Y\n0.321183 0.821183 0.500000 Y\n0.618950 0.881049 0.000000 Si\n0.381049 0.118951 0.000000 Si\n0.881049 0.381049 0.000000 Si\n0.118951 0.618950 0.000000 Si\n",
"nsites": 10,
"nelements": 3,
"elements": [
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"Y",
"Si"
],
"chemical_system": "Li-Si-Y",
"density": 3.7203050641314968,
"density_atomic": 0.04649646500963398,
"volume": 215.0701133500798,
"volume_molar": 12.951824958633358,
"formula_full": "Li2 Y4 Si4",
"formula_reduced": "Li(YSi)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 127
},
{
"id": "jvasp-94403",
"created_at": "2022-09-04T14:36:08.650359Z",
"updated_at": "2022-09-04T14:36:08.650376Z",
"structure_string": "Mg4 Sb2\n1.0\n3.571023 -0.000000 0.000000\n-1.785511 3.092597 -0.000000\n-0.000000 0.000000 13.771762\nMg Sb\n4 2\ndirect\n0.000000 0.000000 0.500000 Mg\n0.666667 0.333333 0.326140 Mg\n0.666667 0.333333 0.000000 Mg\n0.666667 0.333333 0.673860 Mg\n0.000000 0.000000 0.159583 Sb\n0.000000 0.000000 0.840417 Sb\n",
"nsites": 6,
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"elements": [
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"density": 3.720203784012849,
"density_atomic": 0.039449887041648556,
"volume": 152.09169024148537,
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"formula_full": "Mg4 Sb2",
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"spacegroup": 187
},
{
"id": "jvasp-85369",
"created_at": "2022-09-04T14:37:40.311112Z",
"updated_at": "2022-09-04T14:37:40.311137Z",
"structure_string": "Zn2 Co2 P2 H2 O10\n1.0\n5.164717 0.013338 -0.915075\n-0.329739 5.471305 -0.460465\n0.014869 0.013198 7.460947\nZn Co P H O\n2 2 2 2 10\ndirect\n0.628059 0.207111 0.632416 Zn\n0.371942 0.792890 0.367586 Zn\n0.000000 0.000000 0.000000 Co\n-0.000000 0.500000 0.000000 Co\n0.554294 0.297416 0.218901 P\n0.445706 0.702586 0.781101 P\n0.113293 0.261601 0.724650 H\n0.886707 0.738401 0.275352 H\n0.731992 0.250823 0.077176 O\n0.596803 0.103990 0.363249 O\n0.037615 0.774365 0.215917 O\n0.735626 0.725810 0.871869 O\n0.378760 0.446100 0.677146 O\n0.962386 0.225637 0.784085 O\n0.621240 0.553901 0.322856 O\n0.403197 0.896012 0.636753 O\n0.264375 0.274192 0.128133 O\n0.268009 0.749179 0.922826 O\n",
"nsites": 18,
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"elements": [
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],
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"density": 3.720114397919261,
"density_atomic": 0.08531935836289166,
"volume": 210.97205072077548,
"volume_molar": 7.058352143702052,
"formula_full": "Zn2 Co2 P2 H2 O10",
"formula_reduced": "ZnCoPHO5",
"formula_anonymous": "ABCDE5",
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"spacegroup": 2
},
{
"id": "jvasp-102815",
"created_at": "2022-09-04T14:36:45.714408Z",
"updated_at": "2022-09-04T14:36:45.714424Z",
"structure_string": "Cu1 Cl2\n1.0\n3.161749 -0.140407 5.067347\n1.345155 2.864774 5.067347\n-0.232275 -0.140407 5.968309\nCu Cl\n1 2\ndirect\n0.000000 0.000000 0.000000 Cu\n0.747009 0.747005 0.747009 Cl\n0.252993 0.252992 0.252993 Cl\n",
"nsites": 3,
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"elements": [
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"volume": 60.016002606921575,
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"formula_full": "Cu1 Cl2",
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"spacegroup": 166
},
{
"id": "jvasp-71705",
"created_at": "2022-09-04T14:35:44.700437Z",
"updated_at": "2022-09-04T14:35:44.700462Z",
"structure_string": "Be1 P1 Br2\n1.0\n-1.838327 1.838327 6.597556\n1.838327 -1.838327 6.597556\n1.838327 1.838327 -6.597556\nBe P Br\n1 1 2\ndirect\n0.750001 0.250000 0.500001 Be\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 Br\n0.250000 0.750001 0.500001 Br\n",
"nsites": 4,
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"elements": [
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],
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"density": 3.719998881846427,
"density_atomic": 0.044850922811281134,
"volume": 89.18434113007591,
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},
{
"id": "jvasp-104989",
"created_at": "2022-09-04T14:37:01.405341Z",
"updated_at": "2022-09-04T14:37:01.405368Z",
"structure_string": "Mo1 P2 O7\n1.0\n5.138832 0.027023 0.698388\n-1.040180 5.032529 0.698388\n0.004847 0.005983 4.655296\nMo P O\n1 2 7\ndirect\n0.112968 0.887032 0.000001 Mo\n0.663374 0.733684 0.586761 P\n0.266315 0.336625 0.413241 P\n0.549550 0.450449 0.500001 O\n0.433238 0.844915 0.724917 O\n0.802245 0.915892 0.299928 O\n0.850877 0.668796 0.801993 O\n0.084107 0.197755 0.700074 O\n0.155085 0.566762 0.275085 O\n0.331203 0.149122 0.198010 O\n",
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"density_atomic": 0.08300119269879648,
"volume": 120.4801964266834,
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},
{
"id": "jvasp-36914",
"created_at": "2022-09-04T14:37:59.223572Z",
"updated_at": "2022-09-04T14:37:59.223589Z",
"structure_string": "Rb1 Ca1 I3\n1.0\n6.091662 0.000151 0.005232\n-0.001423 6.091045 0.002334\n-0.005044 -0.003444 6.091051\nRb Ca I\n1 1 3\ndirect\n0.001490 0.001653 0.998065 Rb\n0.513583 0.499804 0.497891 Ca\n0.515492 -0.000272 0.498062 I\n0.013941 0.499418 0.498050 I\n0.515499 0.499398 0.997929 I\n",
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