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"results": [
{
"id": "jvasp-101821",
"created_at": "2022-09-04T14:36:51.146230Z",
"updated_at": "2022-09-04T14:36:51.146249Z",
"structure_string": "H10 C12 S2 N2 O2\n1.0\n5.118479 0.103579 -0.720583\n-0.891901 7.283854 -1.453439\n-0.194540 -0.062025 7.529260\nH C S N O\n10 12 2 2 2\ndirect\n0.936777 0.948707 0.859179 H\n0.936775 0.448706 0.359179 H\n0.177029 0.772462 0.338580 H\n0.177026 0.272463 0.838582 H\n0.848535 0.961455 0.159646 H\n0.848533 0.461456 0.659648 H\n0.677709 0.090460 0.707041 H\n0.677708 0.590459 0.207041 H\n0.144740 0.961990 0.699541 H\n0.144738 0.461990 0.199542 H\n0.761743 0.340521 0.076810 C\n0.761745 0.840522 0.576810 C\n0.995109 0.368303 0.235116 C\n0.995110 0.868303 0.735115 C\n0.426964 0.528468 0.954059 C\n0.426964 0.028468 0.454059 C\n0.212189 0.418839 0.843834 C\n0.120296 0.205379 0.281732 C\n0.212191 0.918838 0.343833 C\n0.036401 0.521069 0.747260 C\n0.036402 0.021069 0.247260 C\n0.120296 0.705379 0.781732 C\n0.420903 0.253970 0.431343 S\n0.420904 0.753970 0.931342 S\n0.630566 0.992752 0.585378 N\n0.630565 0.492752 0.085378 N\n0.703754 0.701894 0.450180 O\n0.703753 0.201894 0.950180 O\n",
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"formula_full": "H10 C12 S2 N2 O2",
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{
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"structure_string": "Zn4 O8\n1.0\n4.931909 -0.000000 0.000000\n0.000000 4.931909 -0.000000\n-0.000000 -0.000000 4.931909\nZn O\n4 8\ndirect\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Zn\n0.412006 0.087994 0.912006 O\n0.087994 0.912006 0.412006 O\n0.912006 0.412006 0.087994 O\n0.587994 0.587994 0.587994 O\n0.412006 0.412006 0.412006 O\n0.087994 0.587994 0.912006 O\n0.912006 0.087994 0.587994 O\n0.587994 0.912006 0.087994 O\n",
"nsites": 12,
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"elements": [
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"density": 5.393338261254083,
"density_atomic": 0.10003133892806308,
"volume": 119.96240506817294,
"volume_molar": 6.020254076905624,
"formula_full": "Zn4 O8",
"formula_reduced": "ZnO2",
"formula_anonymous": "AB2",
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"spacegroup": 205
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{
"id": "jvasp-112085",
"created_at": "2022-09-04T14:38:41.429359Z",
"updated_at": "2022-09-04T14:38:41.429392Z",
"structure_string": "Al1 H8 C5 Cl1 O5\n1.0\n5.254432 -0.126352 0.507822\n1.429944 5.227233 0.911337\n-0.281040 -0.172319 7.178374\nAl H C Cl O\n1 8 5 1 5\ndirect\n0.179051 0.679716 0.395673 Al\n0.568277 0.210868 0.601001 H\n0.757903 0.915518 0.696508 H\n0.466526 0.885905 0.966474 H\n0.201514 0.108920 0.852321 H\n0.459203 0.446566 0.848193 H\n0.682051 0.237797 0.001625 H\n0.742661 0.954463 0.302948 H\n0.975797 0.109464 0.222570 H\n0.554057 0.028992 0.679238 C\n0.413671 0.063479 0.870677 C\n0.291073 0.376209 0.110822 C\n0.425581 0.901756 0.555088 C\n0.479541 0.280233 0.955866 C\n0.945423 0.433678 0.542956 Cl\n0.271493 0.760981 0.623369 O\n0.378703 0.506352 0.223618 O\n0.063219 0.348767 0.123360 O\n0.455462 0.920566 0.375616 O\n0.936125 0.942845 0.279771 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 1.748666101736721,
"density_atomic": 0.10003120876780205,
"volume": 199.93760193806216,
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"formula_full": "Al1 H8 C5 Cl1 O5",
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{
"id": "jvasp-30228",
"created_at": "2022-09-04T14:38:03.043070Z",
"updated_at": "2022-09-04T14:38:03.043090Z",
"structure_string": "Mn2 Co1 O6\n1.0\n5.640422 -2.671864 0.003353\n0.000682 -1.455699 2.380299\n-3.207723 -3.771336 -2.309181\nMn Co O\n2 1 6\ndirect\n-0.016842 0.007679 -0.028891 Mn\n0.684314 0.657125 0.693449 Mn\n0.333736 0.332404 0.332280 Co\n0.018879 0.490066 0.214461 O\n0.363737 0.817639 0.565557 O\n0.668935 0.165097 0.922808 O\n0.303741 0.847169 0.099011 O\n0.648593 0.174742 0.450104 O\n-0.001459 0.499705 0.741753 O\n",
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"elements": [
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"density": 4.887170763724499,
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"volume": 89.9743852341194,
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},
{
"id": "jvasp-37166",
"created_at": "2022-09-04T14:38:08.632824Z",
"updated_at": "2022-09-04T14:38:08.632854Z",
"structure_string": "Zn1 N1\n1.0\n2.154242 2.154242 0.000000\n2.154242 -0.000000 -2.154242\n-0.000000 2.154242 -2.154242\nZn N\n1 1\ndirect\n0.000000 0.000000 0.000000 Zn\n0.500000 0.500000 0.500000 N\n",
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"volume": 19.99463415254148,
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},
{
"id": "jvasp-44734",
"created_at": "2022-09-04T14:38:11.316284Z",
"updated_at": "2022-09-04T14:38:11.316310Z",
"structure_string": "Li6 Fe2 P4 O16\n1.0\n0.000000 4.700830 -0.000952\n5.892428 0.000000 0.000000\n0.000000 -0.061983 -10.106887\nLi Fe P O\n6 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.500000 0.000000 Li\n0.480599 0.750000 0.218180 Li\n0.500000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.519402 0.250000 0.781820 Li\n0.994043 0.250000 0.278977 Fe\n0.005958 0.750000 0.721023 Fe\n0.583443 0.750000 0.902385 P\n0.066272 0.250000 0.594642 P\n0.933728 0.750000 0.405358 P\n0.416558 0.250000 0.097615 P\n0.723071 0.955008 0.827351 O\n0.723071 0.544993 0.827351 O\n0.198650 0.462396 0.664720 O\n0.198650 0.037604 0.664720 O\n0.744224 0.250000 0.588793 O\n0.794413 0.750000 0.547239 O\n0.205588 0.250000 0.452761 O\n0.745053 0.250000 0.106345 O\n0.801351 0.962396 0.335280 O\n0.801351 0.537604 0.335280 O\n0.276930 0.455007 0.172649 O\n0.276930 0.044993 0.172649 O\n0.254948 0.750000 0.893655 O\n0.697860 0.750000 0.044438 O\n0.255776 0.750000 0.411207 O\n0.302141 0.250000 0.955562 O\n",
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"elements": [
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],
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"density": 3.1627868730049826,
"density_atomic": 0.10001640762799083,
"volume": 279.95406617827626,
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"formula_full": "Li6 Fe2 P4 O16",
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},
{
"id": "jvasp-30113",
"created_at": "2022-09-04T14:37:59.415693Z",
"updated_at": "2022-09-04T14:37:59.415731Z",
"structure_string": "Mn2 O4\n1.0\n2.791285 -0.000124 0.000017\n-1.395532 2.417389 -0.000031\n0.000069 -0.000070 8.891078\nMn O\n2 4\ndirect\n0.999966 0.999991 0.000015 Mn\n0.999976 0.000016 0.499986 Mn\n0.666641 0.333337 0.388878 O\n0.666632 0.333316 0.888894 O\n0.333294 0.666664 0.111130 O\n0.333304 0.666685 0.611099 O\n",
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"elements": [
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"volume": 59.992091875462975,
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"formula_full": "Mn2 O4",
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"spacegroup": 164
},
{
"id": "jvasp-118759",
"created_at": "2022-09-04T14:38:47.351615Z",
"updated_at": "2022-09-04T14:38:47.351642Z",
"structure_string": "Mo1 N1 O2\n1.0\n2.724599 -2.643571 0.063933\n2.724599 2.643571 0.063933\n-0.066497 0.000000 2.774836\nMo N O\n1 1 2\ndirect\n-0.061896 0.061897 0.500001 Mo\n0.643467 0.356535 -0.000001 N\n0.253271 0.334782 0.000169 O\n0.665219 0.746730 0.999831 O\n",
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"volume": 39.994938541177035,
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"formula_full": "Mo1 N1 O2",
"formula_reduced": "MoNO2",
"formula_anonymous": "ABC2",
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"spacegroup": 38
},
{
"id": "jvasp-10158",
"created_at": "2022-09-04T14:37:17.299466Z",
"updated_at": "2022-09-04T14:37:17.299492Z",
"structure_string": "Li4 U1 O5\n1.0\n4.018334 -0.000000 1.880059\n2.009167 4.747459 0.940030\n-0.002714 0.000000 5.240111\nLi U O\n4 1 5\ndirect\n0.816452 0.763951 0.603145 Li\n0.183549 0.236049 0.396854 Li\n0.419598 0.396855 0.763951 Li\n0.580403 0.603146 0.236049 Li\n0.000000 0.000000 0.000000 U\n0.912060 0.378276 0.797606 O\n0.709666 0.202394 0.378276 O\n0.500000 -0.000000 0.000000 O\n0.087941 0.621724 0.202393 O\n0.290335 0.797607 0.621724 O\n",
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"elements": [
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"density_atomic": 0.10001083003862404,
"volume": 99.98917113414632,
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"formula_full": "Li4 U1 O5",
"formula_reduced": "Li4UO5",
"formula_anonymous": "AB4C5",
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"spacegroup": 87
},
{
"id": "jvasp-40688",
"created_at": "2022-09-04T14:37:59.063689Z",
"updated_at": "2022-09-04T14:37:59.063735Z",
"structure_string": "Li3 Mn1 V3 O8\n1.0\n3.997977 -0.000100 0.000179\n-1.998907 5.977154 0.004453\n-0.000463 -1.905868 6.275021\nLi Mn V O\n3 1 3 8\ndirect\n0.937199 0.874394 0.638332 Li\n0.831153 0.662313 0.995266 Li\n0.061549 0.123093 0.363652 Li\n0.281929 0.563860 0.695892 Mn\n0.705161 0.410319 0.288205 V\n0.390111 0.780227 0.298242 V\n0.606848 0.213688 0.711817 V\n0.357359 0.714723 0.015023 O\n0.879981 0.759969 0.311311 O\n0.438393 0.876792 0.633977 O\n0.772361 0.544724 0.669172 O\n0.226997 0.453989 0.332750 O\n0.559993 0.119977 0.365605 O\n0.654671 0.309339 -0.000399 O\n0.109186 0.218367 0.675479 O\n",
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],
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"volume": 149.9845495486172,
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"formula_full": "Li3 Mn1 V3 O8",
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"spacegroup": 8
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{
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"created_at": "2022-09-04T14:36:16.182659Z",
"updated_at": "2022-09-04T14:36:16.182691Z",
"structure_string": "Th1 Mn4 Cu3 O12\n1.0\n6.015930 -0.000036 -2.126863\n-3.008040 5.209918 -2.126987\n0.000086 -0.000004 6.380831\nTh Mn Cu O\n1 4 3 12\ndirect\n-0.000001 -0.000002 -0.000002 Th\n-0.000001 -0.000001 0.500001 Mn\n0.500001 0.000001 0.000003 Mn\n0.500002 0.500000 0.500001 Mn\n-0.000003 0.499999 -0.000003 Mn\n0.500001 0.000001 0.500000 Cu\n0.500001 0.500001 0.000000 Cu\n0.000000 0.500001 0.500001 Cu\n0.524565 0.821934 0.702632 O\n0.880700 0.178067 0.702632 O\n0.475434 0.178067 0.297367 O\n0.178051 0.702640 0.880689 O\n0.702624 0.880681 0.178058 O\n0.702622 0.524564 0.821943 O\n0.178051 0.297362 0.475410 O\n0.821950 0.702638 0.524589 O\n0.119302 0.821933 0.297369 O\n0.297377 0.119321 0.821943 O\n0.297376 0.475435 0.178057 O\n0.821952 0.297361 0.119312 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 6.928241812660325,
"density_atomic": 0.10000430341396123,
"volume": 199.99139354244903,
"volume_molar": 6.021881613505916,
"formula_full": "Th1 Mn4 Cu3 O12",
"formula_reduced": "ThMn4(CuO4)3",
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},
{
"id": "jvasp-42295",
"created_at": "2022-09-04T14:35:43.369033Z",
"updated_at": "2022-09-04T14:35:43.369051Z",
"structure_string": "Li2 Cr3 Cu1 O8\n1.0\n5.870909 0.048820 0.034522\n2.977735 5.059946 0.034522\n2.977735 1.719196 4.759056\nLi Cr Cu O\n2 3 1 8\ndirect\n0.123975 0.123975 0.123975 Li\n0.876023 0.876026 0.876025 Li\n-0.000001 0.500001 0.500000 Cr\n0.499999 0.000000 0.500000 Cr\n0.500000 0.500000 -0.000000 Cr\n0.499999 0.500001 0.500000 Cu\n0.261809 0.261810 0.261810 O\n0.253017 0.253019 0.711583 O\n0.253017 0.711584 0.253018 O\n0.711582 0.253019 0.253018 O\n0.288415 0.746983 0.746982 O\n0.746980 0.288418 0.746982 O\n0.746980 0.746982 0.288417 O\n0.738188 0.738191 0.738190 O\n",
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],
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"density": 4.286817745020134,
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"volume": 139.9961347938498,
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"formula_full": "Li2 Cr3 Cu1 O8",
"formula_reduced": "Li2Cr3CuO8",
"formula_anonymous": "AB2C3D8",
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}
]
}