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{
"id": "jvasp-113024",
"created_at": "2022-09-04T14:38:45.868249Z",
"updated_at": "2022-09-04T14:38:45.868270Z",
"structure_string": "Er4 Mg2 Ti2 O12\n1.0\n5.589257 0.000000 0.000000\n-0.000000 4.347622 2.964429\n-0.000000 0.012153 9.233454\nEr Mg Ti O\n4 2 2 12\ndirect\n0.069158 0.728640 0.752050 Er\n0.930843 0.271359 0.247950 Er\n0.569158 0.271358 0.747950 Er\n0.430842 0.728641 0.252050 Er\n0.500000 0.500000 0.000000 Mg\n0.000000 0.499999 0.500000 Mg\n0.500000 -0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Ti\n0.687579 0.360158 0.442467 O\n0.312421 0.639841 0.557533 O\n0.701961 0.752413 0.064066 O\n0.298040 0.247586 0.935934 O\n0.201961 0.247586 0.435934 O\n0.545161 0.125166 0.256139 O\n0.045161 0.874833 0.243862 O\n0.954840 0.125166 0.756138 O\n0.812422 0.360157 0.942467 O\n0.454840 0.874833 0.743861 O\n0.798040 0.752413 0.564066 O\n0.187579 0.639842 0.057533 O\n",
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{
"id": "jvasp-58487",
"created_at": "2022-09-04T14:38:12.823808Z",
"updated_at": "2022-09-04T14:38:12.823832Z",
"structure_string": "Zn1 Ni4 S8\n1.0\n5.685970 -0.233405 3.926096\n1.935793 5.351395 3.926096\n-0.347588 -0.233405 6.900991\nZn Ni S\n1 4 8\ndirect\n0.499999 0.500001 0.500000 Zn\n0.500000 0.999999 0.500002 Ni\n0.999998 0.500001 0.500002 Ni\n0.500000 0.500000 0.000001 Ni\n0.000000 0.000000 0.000000 Ni\n0.758580 0.269995 0.758581 S\n0.241418 0.241420 0.730006 S\n0.241418 0.730007 0.241420 S\n0.730005 0.241420 0.241420 S\n0.262616 0.262618 0.262617 S\n0.737383 0.737384 0.737384 S\n0.269994 0.758582 0.758581 S\n0.758581 0.758582 0.269995 S\n",
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"volume": 224.1584246531682,
"volume_molar": 10.383950660009484,
"formula_full": "Zn1 Ni4 S8",
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"formula_anonymous": "AB4C8",
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{
"id": "jvasp-12348",
"created_at": "2022-09-04T14:38:14.382718Z",
"updated_at": "2022-09-04T14:38:14.382742Z",
"structure_string": "Sr4 Pb2 O8\n1.0\n3.549334 0.000000 0.000000\n0.000000 6.214802 0.000000\n0.000000 0.000000 10.161647\nSr Pb O\n4 2 8\ndirect\n0.499999 0.424387 0.818959 Sr\n0.499999 0.575613 0.181041 Sr\n0.499999 0.924387 0.681041 Sr\n0.499999 0.075613 0.318959 Sr\n0.000000 0.500000 0.500000 Pb\n0.000000 0.000000 0.000000 Pb\n0.000000 0.133683 0.804805 O\n0.000000 0.866317 0.195195 O\n0.000000 0.633682 0.695196 O\n0.000000 0.366317 0.304805 O\n0.499999 0.272774 0.551461 O\n0.499999 0.727226 0.448540 O\n0.499999 0.227226 0.051461 O\n0.499999 0.772774 0.948540 O\n",
"nsites": 14,
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],
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"density": 6.614569555173185,
"density_atomic": 0.06245824334527483,
"volume": 224.14975590342382,
"volume_molar": 9.641867009786138,
"formula_full": "Sr4 Pb2 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 55
},
{
"id": "jvasp-100534",
"created_at": "2022-09-04T14:36:36.217678Z",
"updated_at": "2022-09-04T14:36:36.217702Z",
"structure_string": "Nd3 Mg3 Ag3\n1.0\n7.775788 -0.000000 0.000000\n-3.887894 6.734030 0.000000\n0.000000 0.000000 4.280492\nNd Mg Ag\n3 3 3\ndirect\n0.585108 0.000000 0.000000 Nd\n0.000000 0.585107 0.000000 Nd\n0.414893 0.414893 0.000000 Nd\n0.241054 0.000000 0.500000 Mg\n0.000000 0.241054 0.500000 Mg\n0.758947 0.758946 0.500000 Mg\n0.333333 0.666667 0.500000 Ag\n0.666667 0.333333 0.500000 Ag\n0.000000 0.000000 0.000000 Ag\n",
"nsites": 9,
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"elements": [
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"density": 6.143546154154111,
"density_atomic": 0.04015405055726841,
"volume": 224.1367900646547,
"volume_molar": 14.997592214043557,
"formula_full": "Nd3 Mg3 Ag3",
"formula_reduced": "NdMgAg",
"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"id": "jvasp-115385",
"created_at": "2022-09-04T14:38:46.324861Z",
"updated_at": "2022-09-04T14:38:46.324888Z",
"structure_string": "Pb1 S2\n1.0\n8.530963 0.000000 -0.177474\n0.000000 3.735045 0.000000\n-0.147343 0.000000 7.037321\nPb S\n1 2\ndirect\n0.611847 0.000000 -0.016500 Pb\n-0.212938 0.000000 -0.232463 S\n0.001090 0.000000 0.648963 S\n",
"nsites": 3,
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"elements": [
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"density": 2.0101795995707934,
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"volume": 224.13622396564898,
"volume_molar": 44.992663004534116,
"formula_full": "Pb1 S2",
"formula_reduced": "PbS2",
"formula_anonymous": "AB2",
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"spacegroup": 6
},
{
"id": "jvasp-66058",
"created_at": "2022-09-04T14:35:52.498568Z",
"updated_at": "2022-09-04T14:35:52.498601Z",
"structure_string": "Ba4 Cd1 Tc1\n1.0\n0.000000 4.821255 4.821255\n4.821255 -0.000000 4.821255\n4.821255 4.821255 0.000000\nBa Cd Tc\n4 1 1\ndirect\n0.122762 0.625745 0.625745 Ba\n0.625745 0.625745 0.625745 Ba\n0.625745 0.122762 0.625745 Ba\n0.625745 0.625745 0.122762 Ba\n0.250000 0.250000 0.250000 Cd\n0.000000 0.000000 0.000000 Tc\n",
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"Cd",
"Tc"
],
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"density": 5.6284884977121585,
"density_atomic": 0.026769542431591523,
"volume": 224.1353215256763,
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"formula_full": "Ba4 Cd1 Tc1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-92174",
"created_at": "2022-09-04T14:36:18.849800Z",
"updated_at": "2022-09-04T14:36:18.849827Z",
"structure_string": "Zn1 Cu2 Ge1 Te4\n1.0\n6.091830 -0.000000 0.000000\n-0.000000 6.091830 0.000000\n-3.045916 -3.045916 6.039403\nZn Cu Ge Te\n1 2 1 4\ndirect\n0.000000 0.000000 0.000000 Zn\n0.750000 0.250000 0.500000 Cu\n0.250000 0.750000 0.500000 Cu\n0.500000 0.500000 -0.000000 Ge\n0.883174 0.883174 0.266118 Te\n0.382943 0.382943 0.266118 Te\n0.116825 0.617056 0.733882 Te\n0.617056 0.116825 0.733882 Te\n",
"nsites": 8,
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"elements": [
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"Cu",
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"Te"
],
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"density": 5.7459824974632,
"density_atomic": 0.03569442793216898,
"volume": 224.12461729888489,
"volume_molar": 16.8713749144377,
"formula_full": "Zn1 Cu2 Ge1 Te4",
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"formula_anonymous": "ABC2D4",
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"spacegroup": 121
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{
"id": "jvasp-4489",
"created_at": "2022-09-04T14:37:58.186371Z",
"updated_at": "2022-09-04T14:37:58.186394Z",
"structure_string": "Cd2 P2 S6\n1.0\n6.193905 -0.000438 -0.943192\n-3.311330 5.234459 -0.943192\n0.003725 0.006764 6.910566\nCd P S\n2 2 6\ndirect\n0.331816 0.668184 0.000000 Cd\n0.668184 0.331816 0.000000 Cd\n0.056093 0.056093 0.172281 P\n0.943905 0.943906 0.827720 P\n0.397684 0.084555 0.261360 S\n0.915443 0.602314 0.738640 S\n0.230924 0.230925 0.744230 S\n0.769074 0.769074 0.255770 S\n0.602314 0.915445 0.738640 S\n0.084555 0.397685 0.261361 S\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.55014028153888,
"density_atomic": 0.04461863623639765,
"volume": 224.12159679238474,
"volume_molar": 13.496918032397055,
"formula_full": "Cd2 P2 S6",
"formula_reduced": "CdPS3",
"formula_anonymous": "ABC3",
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"spacegroup": 12
},
{
"id": "jvasp-57148",
"created_at": "2022-09-04T14:37:08.657856Z",
"updated_at": "2022-09-04T14:37:08.657875Z",
"structure_string": "Na1 Zr2 Mn1 F11\n1.0\n5.384131 0.011233 2.043074\n1.021118 5.286427 2.043074\n-0.002537 -0.002099 7.875680\nNa Zr Mn F\n1 2 1 11\ndirect\n0.000000 0.000000 0.000000 Na\n0.502607 0.502607 0.766985 Zr\n0.497393 0.497393 0.233014 Zr\n-0.000000 -0.000000 0.500000 Mn\n0.806431 0.222149 0.692669 F\n0.777851 0.193569 0.307330 F\n0.193569 0.777851 0.307330 F\n0.222149 0.806431 0.692669 F\n0.500000 0.500000 0.499999 F\n0.329784 0.670216 -0.000001 F\n0.670216 0.329784 -0.000001 F\n0.252687 0.252687 0.347720 F\n0.747313 0.747313 0.652279 F\n0.265117 0.265117 0.892815 F\n0.734883 0.734883 0.107184 F\n",
"nsites": 15,
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],
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"density": 3.477550416311352,
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"volume": 224.11974412702492,
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"formula_full": "Na1 Zr2 Mn1 F11",
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"formula_anonymous": "ABC2D11",
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{
"id": "jvasp-66384",
"created_at": "2022-09-04T14:36:03.121580Z",
"updated_at": "2022-09-04T14:36:03.121608Z",
"structure_string": "Ba4 Ti1 Pt1\n1.0\n-0.000000 4.821119 4.821119\n4.821119 0.000000 4.821119\n4.821119 4.821119 -0.000000\nBa Ti Pt\n4 1 1\ndirect\n0.128061 0.623979 0.623979 Ba\n0.623979 0.623979 0.623979 Ba\n0.623979 0.128061 0.623979 Ba\n0.623979 0.623979 0.128061 Ba\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Pt\n",
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"volume": 224.1163545488985,
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"formula_full": "Ba4 Ti1 Pt1",
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"spacegroup": 216
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{
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"created_at": "2022-09-04T14:36:56.952674Z",
"updated_at": "2022-09-04T14:36:56.952694Z",
"structure_string": "Al2 Si4 O11\n1.0\n2.670256 4.602355 -0.570601\n-2.479731 4.603478 0.383962\n-0.067179 0.003408 9.466700\nAl Si O\n2 4 11\ndirect\n0.312236 0.374911 -0.000191 Al\n0.687765 0.625088 0.000191 Al\n0.266294 0.745609 0.702236 Si\n0.733707 0.254391 0.297764 Si\n0.911593 0.452814 0.700869 Si\n0.088408 0.547185 0.299131 Si\n0.901153 0.415496 0.367586 O\n0.098848 0.584503 0.632414 O\n0.439985 0.339091 0.368228 O\n0.560016 0.660909 0.631772 O\n0.616402 0.393498 0.124991 O\n0.948400 0.476754 0.874328 O\n0.037819 0.107161 0.675916 O\n0.383598 0.606501 0.875009 O\n0.500000 -0.000001 0.000000 O\n0.051601 0.523245 0.125672 O\n0.962181 0.892838 0.324084 O\n",
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"volume": 224.11491046792793,
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"formula_full": "Al2 Si4 O11",
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"spacegroup": 2
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{
"id": "jvasp-45784",
"created_at": "2022-09-04T14:38:02.879688Z",
"updated_at": "2022-09-04T14:38:02.879711Z",
"structure_string": "Li6 V2 F12\n1.0\n0.000000 5.126938 0.532081\n8.861102 0.000000 0.000000\n0.000000 -2.392254 -5.181141\nLi V F\n6 2 12\ndirect\n0.485748 0.168384 0.921367 Li\n0.951570 0.338165 0.827130 Li\n0.824651 0.668374 0.597531 Li\n0.175351 0.168375 0.402469 Li\n0.514253 0.668384 0.078633 Li\n0.048431 0.838165 0.172870 Li\n0.760259 0.996851 0.533032 V\n0.239743 0.496851 0.466968 V\n0.779508 0.827798 0.308571 F\n0.204164 0.339594 0.211382 F\n0.321060 -0.004336 0.311356 F\n0.289955 0.662878 0.259770 F\n0.220493 0.327798 0.691429 F\n0.678941 0.495664 0.688644 F\n0.236135 0.640484 0.725744 F\n0.710047 0.162878 0.740230 F\n0.810423 0.523951 0.270555 F\n0.795838 0.839594 0.788618 F\n0.189579 0.023951 0.729445 F\n0.763866 0.140484 0.274256 F\n",
"nsites": 20,
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],
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"density_atomic": 0.08924513965193355,
"volume": 224.10183992094508,
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"formula_full": "Li6 V2 F12",
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}
]
}