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{
"id": "jvasp-100539",
"created_at": "2022-09-04T14:36:34.186520Z",
"updated_at": "2022-09-04T14:36:34.186547Z",
"structure_string": "Tb1 Ho1\n1.0\n3.562765 0.000000 -0.000000\n-1.781384 3.085446 -0.000000\n0.000000 -0.000000 5.592593\nTb Ho\n1 1\ndirect\n0.000000 0.000000 0.000000 Tb\n0.333335 0.666668 0.500000 Ho\n",
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{
"id": "jvasp-116943",
"created_at": "2022-09-04T14:38:47.339639Z",
"updated_at": "2022-09-04T14:38:47.339657Z",
"structure_string": "Ba4 In2 Sb2 Se10\n1.0\n9.860121 0.015834 0.000000\n-8.908040 4.227181 0.000000\n-0.000000 -0.000000 13.231190\nBa In Sb Se\n4 2 2 10\ndirect\n0.886520 0.113479 0.812071 Ba\n0.113479 0.886520 0.312071 Ba\n0.870489 0.129509 0.189510 Ba\n0.129509 0.870490 0.689510 Ba\n0.560275 0.439724 0.053480 In\n0.439724 0.560275 0.553480 In\n0.782316 0.217683 0.477580 Sb\n0.217683 0.782316 0.977580 Sb\n0.355595 0.644404 0.998434 Se\n0.644404 0.355595 0.498434 Se\n0.310246 0.689753 0.634002 Se\n0.689753 0.310245 0.134002 Se\n0.954723 0.045275 0.439700 Se\n0.716707 0.283292 0.834959 Se\n0.045276 0.954723 0.939700 Se\n0.496130 0.503869 0.225424 Se\n0.283292 0.716707 0.334959 Se\n0.503869 0.496130 0.725424 Se\n",
"nsites": 18,
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"formula_full": "Ba4 In2 Sb2 Se10",
"formula_reduced": "Ba2InSbSe5",
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"spacegroup": 36
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{
"id": "jvasp-102067",
"created_at": "2022-09-04T14:37:06.496329Z",
"updated_at": "2022-09-04T14:37:06.496356Z",
"structure_string": "K1 Au1 Br3\n1.0\n5.356746 0.000000 0.000000\n0.000000 5.356746 0.000000\n-0.000000 -0.000000 5.356746\nK Au Br\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Au\n0.500000 0.000000 0.000000 Br\n0.000000 0.000000 0.500000 Br\n0.000000 0.500000 0.000000 Br\n",
"nsites": 5,
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"elements": [
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"Au",
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"chemical_system": "Au-Br-K",
"density": 5.139835971301447,
"density_atomic": 0.032528710126495525,
"volume": 153.71036787368226,
"volume_molar": 18.51330943213393,
"formula_full": "K1 Au1 Br3",
"formula_reduced": "KAuBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 221
},
{
"id": "jvasp-68657",
"created_at": "2022-09-04T14:36:00.235577Z",
"updated_at": "2022-09-04T14:36:00.235596Z",
"structure_string": "Be1 Sb1 Te2\n1.0\n-2.028351 2.028351 7.472456\n2.028351 -2.028351 7.472456\n2.028351 2.028351 -7.472456\nBe Sb Te\n1 1 2\ndirect\n0.500000 0.500000 0.000000 Be\n0.750000 0.250000 0.500000 Sb\n0.000000 0.000000 0.000000 Te\n0.250000 0.750000 0.500000 Te\n",
"nsites": 4,
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"elements": [
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"Sb",
"Te"
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"chemical_system": "Be-Sb-Te",
"density": 5.211893391934837,
"density_atomic": 0.032527479551043945,
"volume": 122.97294641974874,
"volume_molar": 18.514009825291623,
"formula_full": "Be1 Sb1 Te2",
"formula_reduced": "BeSbTe2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.458496933333333,
"spacegroup": 119
},
{
"id": "jvasp-121211",
"created_at": "2022-09-04T14:38:55.263338Z",
"updated_at": "2022-09-04T14:38:55.263361Z",
"structure_string": "Mg2 Br1\n1.0\n3.640560 0.000000 0.000000\n0.000000 3.501974 0.000000\n0.000000 0.000000 7.234626\nMg Br\n2 1\ndirect\n-0.033326 0.000000 0.699010 Mg\n-0.033326 0.000000 0.300990 Mg\n0.466651 0.000000 0.000000 Br\n",
"nsites": 3,
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"elements": [
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"density": 2.3136749441247106,
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"volume": 92.23530649668031,
"volume_molar": 18.515133292158374,
"formula_full": "Mg2 Br1",
"formula_reduced": "Mg2Br",
"formula_anonymous": "AB2",
"energy_above_hull": null,
"spacegroup": 47
},
{
"id": "jvasp-36877",
"created_at": "2022-09-04T14:38:05.435173Z",
"updated_at": "2022-09-04T14:38:05.435207Z",
"structure_string": "Ca1 Tl1 Cl3\n1.0\n5.357127 -0.034240 0.032704\n-0.032265 5.357023 -0.035630\n0.035709 -0.033622 5.357310\nCa Tl Cl\n1 1 3\ndirect\n0.515517 0.496490 0.501604 Ca\n0.959267 0.052809 0.943409 Tl\n0.533124 -0.006134 0.520478 Cl\n0.018137 0.478501 0.520186 Cl\n0.533956 0.478338 0.004318 Cl\n",
"nsites": 5,
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"elements": [
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"volume": 153.72692226140197,
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"formula_full": "Ca1 Tl1 Cl3",
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},
{
"id": "jvasp-29175",
"created_at": "2022-09-04T14:38:34.979788Z",
"updated_at": "2022-09-04T14:38:34.979815Z",
"structure_string": "Te2 Mo1 W3 Se4 S2\n1.0\n3.353544 -0.000002 0.000005\n-1.676773 2.904235 0.000009\n0.000061 0.000149 37.882285\nTe Mo W Se S\n2 1 3 4 2\ndirect\n0.333357 0.666717 0.707742 Te\n0.333356 0.666709 0.607242 Te\n0.333316 0.666627 0.093934 Mo\n0.333318 0.666636 0.469611 W\n0.666679 0.333361 0.281809 W\n0.666688 0.333380 0.657595 W\n0.666641 0.333281 0.050206 Se\n0.666639 0.333280 0.425396 Se\n0.666649 0.333297 0.137878 Se\n0.666647 0.333293 0.513761 Se\n0.333359 0.666716 0.322066 S\n0.333348 0.666701 0.241510 S\n",
"nsites": 12,
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"elements": [
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"Mo",
"W",
"Se",
"S"
],
"chemical_system": "Mo-S-Se-Te-W",
"density": 5.77269629651336,
"density_atomic": 0.03252441281524478,
"volume": 368.95362471771926,
"volume_molar": 18.515755516352673,
"formula_full": "Te2 Mo1 W3 Se4 S2",
"formula_reduced": "Te2MoW3(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
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"spacegroup": 156
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{
"id": "jvasp-37389",
"created_at": "2022-09-04T14:37:56.338164Z",
"updated_at": "2022-09-04T14:37:56.338191Z",
"structure_string": "Th3 Br1\n1.0\n-2.474045 2.474045 5.023424\n2.474045 -2.474045 5.023424\n2.474045 2.474045 -5.023424\nTh Br\n3 1\ndirect\n0.749998 0.250000 0.499998 Th\n0.250000 0.749998 0.499998 Th\n0.500000 0.500000 0.000000 Th\n0.000000 0.000000 0.000000 Br\n",
"nsites": 4,
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"elements": [
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],
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"density": 10.477217902544702,
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"volume": 122.99147696153709,
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"formula_full": "Th3 Br1",
"formula_reduced": "Th3Br",
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"spacegroup": 139
},
{
"id": "jvasp-90596",
"created_at": "2022-09-04T14:35:58.084534Z",
"updated_at": "2022-09-04T14:35:58.084553Z",
"structure_string": "Mg4 Ga4\n1.0\n6.265750 -0.000000 -0.000000\n-0.000000 6.265750 -0.000000\n-0.000000 -0.000000 6.265750\nMg Ga\n4 4\ndirect\n0.250000 0.250000 0.750000 Mg\n0.250000 0.750000 0.250000 Mg\n0.750000 0.250000 0.250000 Mg\n0.750000 0.750000 0.750000 Mg\n0.500000 0.000000 0.500000 Ga\n0.500000 0.500000 0.000000 Ga\n0.000000 0.000000 0.000000 Ga\n0.000000 0.500000 0.500000 Ga\n",
"nsites": 8,
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"elements": [
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"density_atomic": 0.03252151723532966,
"volume": 245.99098320385934,
"volume_molar": 18.51740408180546,
"formula_full": "Mg4 Ga4",
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"formula_anonymous": "AB",
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"spacegroup": 216
},
{
"id": "jvasp-110546",
"created_at": "2022-09-04T14:38:37.456095Z",
"updated_at": "2022-09-04T14:38:37.456120Z",
"structure_string": "Sb4 Te3 Se3\n1.0\n10.238774 -0.015413 1.210117\n9.378576 4.107920 1.210117\n0.015239 0.003179 7.287659\nSb Te Se\n4 3 3\ndirect\n0.908399 0.908400 0.702471 Sb\n0.406540 0.406541 0.191742 Sb\n0.588662 0.588663 0.803076 Sb\n0.091551 0.091552 0.302696 Sb\n0.819609 0.819610 0.393205 Te\n0.178005 0.178005 0.610583 Te\n0.678901 0.678902 0.103137 Te\n0.497501 0.497502 0.501298 Se\n0.999031 0.999032 0.000719 Se\n0.331798 0.331799 0.891079 Se\n",
"nsites": 10,
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"elements": [
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],
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"density": 5.976554826595167,
"density_atomic": 0.032521012033803885,
"volume": 307.4935057250225,
"volume_molar": 18.517691742619512,
"formula_full": "Sb4 Te3 Se3",
"formula_reduced": "Sb4(TeSe)3",
"formula_anonymous": "A3B3C4",
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"spacegroup": 8
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{
"id": "jvasp-3582",
"created_at": "2022-09-04T14:36:19.549741Z",
"updated_at": "2022-09-04T14:36:19.549775Z",
"structure_string": "K2 Re1 Br6\n1.0\n6.334751 0.000000 3.657370\n2.111584 5.972460 3.657370\n0.000000 0.000000 7.314740\nK Re Br\n2 1 6\ndirect\n0.250000 0.250000 0.250000 K\n0.749999 0.750000 0.750000 K\n0.000000 0.000000 0.000000 Re\n0.755572 0.244428 0.244428 Br\n0.755572 0.755572 0.244428 Br\n0.755572 0.244428 0.755572 Br\n0.244428 0.244428 0.755572 Br\n0.244427 0.755572 0.244428 Br\n0.244427 0.755572 0.755572 Br\n",
"nsites": 9,
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"elements": [
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"density_atomic": 0.03252076978401872,
"volume": 276.74621664161094,
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"formula_full": "K2 Re1 Br6",
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"formula_anonymous": "AB2C6",
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"spacegroup": 225
},
{
"id": "jvasp-11212",
"created_at": "2022-09-04T14:37:18.621862Z",
"updated_at": "2022-09-04T14:37:18.621871Z",
"structure_string": "K4 As4 Se8\n1.0\n6.509470 0.169400 -0.065717\n-2.014537 6.192250 -0.069593\n-2.290482 -3.233751 12.172634\nK As Se\n4 4 8\ndirect\n0.219649 0.218250 0.264484 K\n0.411574 0.899652 0.496829 K\n0.779507 0.658398 0.764484 K\n0.460898 0.850320 0.996828 K\n0.841362 0.603427 0.175136 As\n0.880102 0.458016 0.444165 As\n0.164684 0.280108 0.675139 As\n0.019272 0.318844 0.944164 As\n0.229669 0.692006 0.206929 Se\n0.673996 0.382893 0.976231 Se\n0.563408 0.451016 0.504761 Se\n0.724970 0.263557 0.241410 Se\n0.253264 0.668407 0.706926 Se\n0.944148 0.112732 0.476235 Se\n0.012268 0.002154 0.004763 Se\n0.824825 0.163719 0.741413 Se\n",
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"formula_full": "K4 As4 Se8",
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}