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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",
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{
"id": "jvasp-92174",
"created_at": "2022-09-04T14:36:18.849800Z",
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"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",
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"formula_full": "Zn1 Cu2 Ge1 Te4",
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"formula_anonymous": "ABC2D4",
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{
"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",
"nsites": 6,
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"elements": [
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"Cd",
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],
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"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-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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],
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"density": 2.0101795995707934,
"density_atomic": 0.01338471732467385,
"volume": 224.13622396564898,
"volume_molar": 44.992663004534116,
"formula_full": "Pb1 S2",
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"formula_anonymous": "AB2",
"energy_above_hull": 1.6170802733333336,
"spacegroup": 6
},
{
"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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"Mg",
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],
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"density": 6.143546154154111,
"density_atomic": 0.04015405055726841,
"volume": 224.1367900646547,
"volume_molar": 14.997592214043557,
"formula_full": "Nd3 Mg3 Ag3",
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"formula_anonymous": "ABC",
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"spacegroup": 189
},
{
"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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"elements": [
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],
"chemical_system": "O-Pb-Sr",
"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
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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",
"nsites": 13,
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"elements": [
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],
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"density": 4.123986940076523,
"density_atomic": 0.057994697366893104,
"volume": 224.1584246531682,
"volume_molar": 10.383950660009484,
"formula_full": "Zn1 Ni4 S8",
"formula_reduced": "Zn(NiS2)4",
"formula_anonymous": "AB4C8",
"energy_above_hull": 1.6490538461538462,
"spacegroup": 166
},
{
"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",
"nsites": 20,
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"elements": [
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"Ti",
"O"
],
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"density": 7.447253082403859,
"density_atomic": 0.08921746510961619,
"volume": 224.17135451480482,
"volume_molar": 6.74995725624008,
"formula_full": "Er4 Mg2 Ti2 O12",
"formula_reduced": "Er2MgTiO6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 14
},
{
"id": "jvasp-48295",
"created_at": "2022-09-04T14:36:31.792529Z",
"updated_at": "2022-09-04T14:36:31.792549Z",
"structure_string": "Li1 Mn1 P3 H1 O10\n1.0\n4.660981 4.100991 -0.018650\n-4.660981 4.100991 0.018650\n-2.703889 0.000000 5.875068\nLi Mn P H O\n1 1 3 1 10\ndirect\n-0.110124 -0.110124 0.500000 Li\n0.679373 0.679373 -0.000000 Mn\n0.202683 0.560661 0.088634 P\n0.580768 0.580768 0.500000 P\n0.560661 0.202683 0.911366 P\n0.230922 0.230922 0.000000 H\n0.357236 0.673249 0.937732 O\n0.699550 0.990655 -0.001285 O\n0.618939 0.754574 0.628206 O\n0.326187 0.595520 0.339255 O\n0.305865 0.166869 0.877747 O\n0.166869 0.305865 0.122253 O\n0.595520 0.326187 0.660745 O\n0.754574 0.618939 0.371794 O\n0.990655 0.699550 0.001285 O\n0.673249 0.357236 0.062268 O\n",
"nsites": 16,
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"elements": [
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"Mn",
"P",
"H",
"O"
],
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"density": 2.3391377904379076,
"density_atomic": 0.07136930075297902,
"volume": 224.186027202069,
"volume_molar": 8.437998826475303,
"formula_full": "Li1 Mn1 P3 H1 O10",
"formula_reduced": "LiMnP3HO10",
"formula_anonymous": "ABCD3E10",
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"spacegroup": 5
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{
"id": "jvasp-66667",
"created_at": "2022-09-04T14:36:22.079050Z",
"updated_at": "2022-09-04T14:36:22.079075Z",
"structure_string": "Ba4 Sn1 Pt1\n1.0\n0.000000 4.821624 4.821624\n4.821624 0.000000 4.821624\n4.821624 4.821624 -0.000000\nBa Sn Pt\n4 1 1\ndirect\n0.126263 0.624578 0.624578 Ba\n0.624578 0.624578 0.624578 Ba\n0.624578 0.126263 0.624578 Ba\n0.624578 0.624578 0.126263 Ba\n0.000000 0.000000 0.000000 Sn\n0.250000 0.250000 0.250000 Pt\n",
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],
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"volume": 224.1867887870801,
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"formula_full": "Ba4 Sn1 Pt1",
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"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-12378",
"created_at": "2022-09-04T14:38:13.916613Z",
"updated_at": "2022-09-04T14:38:13.916636Z",
"structure_string": "Ho4 Mn4 Ge4\n1.0\n4.078884 -0.000000 0.000000\n0.000000 7.007749 0.000000\n0.000000 0.000000 7.843865\nHo Mn Ge\n4 4 4\ndirect\n0.250000 0.522563 0.183690 Ho\n0.749999 0.477437 0.816310 Ho\n0.250000 0.022563 0.316310 Ho\n0.749999 0.977437 0.683689 Ho\n0.749999 0.366761 0.443756 Mn\n0.250000 0.133239 0.943756 Mn\n0.749999 0.866761 0.056244 Mn\n0.250000 0.633239 0.556243 Mn\n0.250000 0.274113 0.617147 Ge\n0.749999 0.225887 0.117147 Ge\n0.250000 0.774113 0.882852 Ge\n0.749999 0.725888 0.382853 Ge\n",
"nsites": 12,
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],
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"volume": 224.20743130211616,
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"formula_full": "Ho4 Mn4 Ge4",
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"spacegroup": 62
},
{
"id": "jvasp-112563",
"created_at": "2022-09-04T14:38:41.460994Z",
"updated_at": "2022-09-04T14:38:41.461025Z",
"structure_string": "Zr5 Zn4 Si4\n1.0\n7.877349 -0.002620 -0.464261\n-7.002009 3.608946 -0.464261\n0.000636 0.002620 7.891018\nZr Zn Si\n5 4 4\ndirect\n0.371460 0.299130 0.670590 Zr\n0.628541 0.700871 0.329411 Zr\n0.700871 0.371460 0.072330 Zr\n0.299131 0.628541 0.927671 Zr\n0.000000 0.000000 0.000000 Zr\n0.105068 0.412445 0.517514 Zn\n0.894934 0.587556 0.482487 Zn\n0.587556 0.105068 0.692623 Zn\n0.412446 0.894934 0.307378 Zn\n0.243516 0.060484 0.303998 Si\n0.756486 0.939517 0.696003 Si\n0.939517 0.243516 0.183032 Si\n0.060485 0.756485 0.816969 Si\n",
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],
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"formula_full": "Zr5 Zn4 Si4",
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"formula_anonymous": "A4B4C5",
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}
]
}