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{
"id": "jvasp-58219",
"created_at": "2022-09-04T14:37:33.532721Z",
"updated_at": "2022-09-04T14:37:33.532745Z",
"structure_string": "Ni8 O12\n1.0\n2.888492 0.000000 0.000000\n-1.444246 4.741708 0.000000\n0.000000 0.000000 14.390732\nNi O\n8 12\ndirect\n0.863728 0.727460 0.047086 Ni\n0.136268 0.272539 0.952913 Ni\n0.863728 0.727460 0.452914 Ni\n0.136268 0.272539 0.547086 Ni\n0.411449 0.822899 0.641244 Ni\n0.588549 0.177101 0.358757 Ni\n0.588549 0.177101 0.141243 Ni\n0.411449 0.822899 0.858756 Ni\n0.779218 0.558442 0.575685 O\n0.220779 0.441560 0.424314 O\n0.220779 0.441560 0.075686 O\n0.779218 0.558442 0.924314 O\n0.035943 0.071888 0.655260 O\n0.499999 0.000000 0.000000 O\n0.964055 0.928112 0.155260 O\n0.035943 0.071888 0.844741 O\n0.325449 0.650900 0.750000 O\n0.499999 0.000000 0.500000 O\n0.964055 0.928112 0.344740 O\n0.674547 0.349100 0.250000 O\n",
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{
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"structure_string": "Sr2 In8 Pt2\n1.0\n4.454408 0.000000 -1.189304\n0.000000 7.604429 0.000000\n-0.001960 -0.000000 8.929061\nSr In Pt\n2 8 2\ndirect\n0.873252 0.250000 0.746504 Sr\n0.126748 0.750000 0.253496 Sr\n0.683577 0.048544 0.367154 In\n0.500000 0.500000 0.000000 In\n0.316423 0.548544 0.632847 In\n0.316423 0.951456 0.632847 In\n0.683577 0.451456 0.367154 In\n0.933742 0.750000 0.867484 In\n0.066258 0.250000 0.132517 In\n0.500000 0.000000 0.000000 In\n0.224239 0.250000 0.448479 Pt\n0.775761 0.750000 0.551521 Pt\n",
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"density": 8.14764337816217,
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{
"id": "jvasp-17728",
"created_at": "2022-09-04T14:37:33.978909Z",
"updated_at": "2022-09-04T14:37:33.978926Z",
"structure_string": "Sr2 In4 Ir2\n1.0\n4.323821 0.000000 0.000000\n-2.161911 5.528356 -0.000000\n0.000000 -0.000000 8.176144\nSr In Ir\n2 4 2\ndirect\n0.062386 0.124772 0.750000 Sr\n0.937614 0.875229 0.250000 Sr\n0.348236 0.696471 0.948335 In\n0.348236 0.696471 0.551664 In\n0.651765 0.303529 0.051665 In\n0.651765 0.303529 0.448335 In\n0.780782 0.561564 0.750000 Ir\n0.219218 0.438436 0.250000 Ir\n",
"nsites": 8,
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"elements": [
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"density": 8.657410813079927,
"density_atomic": 0.04093339317414702,
"volume": 195.4394536989592,
"volume_molar": 14.712048752907938,
"formula_full": "Sr2 In4 Ir2",
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"spacegroup": 63
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{
"id": "jvasp-21880",
"created_at": "2022-09-04T14:37:34.134359Z",
"updated_at": "2022-09-04T14:37:34.134386Z",
"structure_string": "Rb2 U2 Cu2 S6\n1.0\n3.936696 0.000000 -0.000000\n-1.968348 7.229971 -0.000000\n-0.000000 0.000000 10.204110\nRb U Cu S\n2 2 2 6\ndirect\n0.259253 0.518505 0.250000 Rb\n0.740747 0.481495 0.750000 Rb\n0.000000 0.000000 0.500000 U\n0.000000 0.000000 0.000000 U\n0.463200 0.926399 0.750000 Cu\n0.536801 0.073601 0.250000 Cu\n0.378452 0.756905 0.556971 S\n0.621548 0.243095 0.443029 S\n0.621548 0.243095 0.056971 S\n0.057293 0.114588 0.750000 S\n0.942707 0.885412 0.250000 S\n0.378452 0.756905 0.943029 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 5.5258150489218245,
"density_atomic": 0.04131784671750897,
"volume": 290.4313983747572,
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"formula_full": "Rb2 U2 Cu2 S6",
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{
"id": "jvasp-35728",
"created_at": "2022-09-04T14:37:34.272894Z",
"updated_at": "2022-09-04T14:37:34.272927Z",
"structure_string": "Er2 Ga2\n1.0\n0.000000 -0.000000 4.004650\n4.276615 0.000000 0.000000\n-2.138307 5.347607 0.000000\nEr Ga\n2 2\ndirect\n0.250000 0.139175 0.278351 Er\n0.750000 0.860823 0.721650 Er\n0.250000 0.421242 0.842484 Ga\n0.750000 0.578757 0.157516 Ga\n",
"nsites": 4,
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"elements": [
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{
"id": "jvasp-20448",
"created_at": "2022-09-04T14:37:34.721823Z",
"updated_at": "2022-09-04T14:37:34.721850Z",
"structure_string": "Er2 Ge2\n1.0\n3.944900 0.000000 -0.000000\n-0.000000 3.904852 -1.563422\n-0.000000 0.020904 5.710360\nEr Ge\n2 2\ndirect\n0.250000 0.862647 0.725298 Er\n0.750000 0.137350 0.274702 Er\n0.250000 0.588949 0.177899 Ge\n0.750000 0.411049 0.822101 Ge\n",
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"elements": [
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"density": 9.04414251462075,
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{
"id": "jvasp-35905",
"created_at": "2022-09-04T14:37:34.843178Z",
"updated_at": "2022-09-04T14:37:34.843197Z",
"structure_string": "Ir2 N4\n1.0\n2.744606 0.000000 0.000000\n-1.372303 3.010588 -0.000000\n0.000000 0.000000 7.434965\nIr N\n2 4\ndirect\n0.728567 0.457129 0.250000 Ir\n0.271436 0.542871 0.749999 Ir\n1.002181 1.004358 0.414980 N\n-0.002178 -0.004357 0.585020 N\n-0.002178 -0.004357 0.914979 N\n1.002181 1.004358 0.085020 N\n",
"nsites": 6,
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"volume": 61.43420789899258,
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"formula_full": "Ir2 N4",
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"spacegroup": 63
},
{
"id": "jvasp-23725",
"created_at": "2022-09-04T14:37:34.960054Z",
"updated_at": "2022-09-04T14:37:34.960077Z",
"structure_string": "K2 Fe4 S6\n1.0\n5.146426 0.000000 -0.000000\n0.000000 6.760028 -1.417473\n-0.000000 -0.063617 6.906748\nK Fe S\n2 4 6\ndirect\n0.250000 0.325239 0.674761 K\n0.750001 0.674761 0.325239 K\n0.000000 0.852801 0.852802 Fe\n0.500000 0.147199 0.147199 Fe\n0.000000 0.147199 0.147199 Fe\n0.500000 0.852801 0.852802 Fe\n0.750001 0.175015 0.395933 S\n0.250000 0.824985 0.604068 S\n0.250000 0.395933 0.175015 S\n0.750001 0.112832 0.887168 S\n0.250000 0.887168 0.112832 S\n0.750001 0.604067 0.824985 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 3.4202546297199268,
"density_atomic": 0.050037200464160256,
"volume": 239.8215705252164,
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"formula_full": "K2 Fe4 S6",
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"formula_anonymous": "AB2C3",
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},
{
"id": "jvasp-12499",
"created_at": "2022-09-04T14:37:34.966118Z",
"updated_at": "2022-09-04T14:37:34.966131Z",
"structure_string": "Sb2 Pb2 Cl2 O4\n1.0\n5.496436 -0.000000 -0.000000\n-0.000000 5.134622 -2.353088\n-0.000000 0.000215 6.779085\nSb Pb Cl O\n2 2 2 4\ndirect\n0.250000 0.919026 0.838054 Sb\n0.750001 0.080973 0.161946 Sb\n0.250000 0.617719 0.235438 Pb\n0.750001 0.382279 0.764562 Pb\n0.750001 0.743686 0.487373 Cl\n0.250000 0.256313 0.512626 Cl\n0.500000 0.227743 -0.000000 O\n0.000000 0.772257 -0.000000 O\n0.500000 0.772257 -0.000000 O\n0.000000 0.227743 -0.000000 O\n",
"nsites": 10,
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"elements": [
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],
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"density": 6.8811119344286,
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"volume": 191.32293926734002,
"volume_molar": 11.521736708848527,
"formula_full": "Sb2 Pb2 Cl2 O4",
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{
"id": "jvasp-23372",
"created_at": "2022-09-04T14:37:35.824314Z",
"updated_at": "2022-09-04T14:37:35.824335Z",
"structure_string": "Ca2 In8 Pd2\n1.0\n4.377666 0.000000 -1.174476\n0.000000 7.606844 -0.000000\n-0.005424 -0.000000 8.725537\nCa In Pd\n2 8 2\ndirect\n0.870550 0.250000 0.741098 Ca\n0.129452 0.750000 0.258902 Ca\n0.682140 0.047332 0.364278 In\n0.317861 0.952668 0.635723 In\n0.317861 0.547331 0.635723 In\n0.682140 0.452668 0.364278 In\n0.063110 0.250000 0.126219 In\n0.936892 0.750000 0.873781 In\n0.500000 0.000000 -0.000000 In\n0.500000 0.500000 -0.000000 In\n0.224992 0.250000 0.449982 Pd\n0.775010 0.750000 0.550019 Pd\n",
"nsites": 12,
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"elements": [
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{
"id": "jvasp-41479",
"created_at": "2022-09-04T14:37:35.872985Z",
"updated_at": "2022-09-04T14:37:35.873017Z",
"structure_string": "Tm4 Mg2\n1.0\n3.538371 -0.000000 0.000000\n1.769186 8.537439 0.000000\n0.000000 0.000000 5.367645\nTm Mg\n4 2\ndirect\n0.987372 0.025256 0.000000 Tm\n0.662642 0.674718 0.000000 Tm\n0.790406 0.419189 0.499999 Tm\n0.115138 0.769727 0.499999 Tm\n0.326052 0.347897 0.000000 Mg\n0.451726 0.096548 0.499999 Mg\n",
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{
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"created_at": "2022-09-04T14:37:36.159080Z",
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"structure_string": "Zr6 Zn2 N2\n1.0\n1.678324 -5.765265 -0.000000\n1.678324 5.765265 0.000000\n0.000000 -0.000000 8.907847\nZr Zn N\n6 2 2\ndirect\n0.626231 0.373767 0.049232 Zr\n0.373767 0.626231 0.549232 Zr\n0.373767 0.626231 0.950769 Zr\n0.626231 0.373767 0.450769 Zr\n0.950713 0.049284 0.250000 Zr\n0.049284 0.950713 0.750000 Zr\n0.256071 0.743927 0.250000 Zn\n0.743927 0.256071 0.750000 Zn\n0.000000 0.000000 0.000000 N\n0.000000 0.000000 0.500000 N\n",
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}