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{
"id": "jvasp-43046",
"created_at": "2022-09-04T14:36:56.565735Z",
"updated_at": "2022-09-04T14:36:56.565756Z",
"structure_string": "Li4 Cr4 Sn4 O16\n1.0\n6.052721 -0.000000 0.000000\n-0.000000 6.052721 0.000000\n-0.000000 0.000000 8.458378\nLi Cr Sn O\n4 4 4 16\ndirect\n0.000000 0.235150 0.000000 Li\n0.000000 0.764850 0.500000 Li\n0.235150 0.000000 0.250000 Li\n0.764850 0.000000 0.750000 Li\n0.243789 0.500000 0.250000 Cr\n0.500000 0.243789 0.000000 Cr\n0.500000 0.756211 0.500000 Cr\n0.756211 0.500000 0.750000 Cr\n0.748883 0.748883 0.125000 Sn\n0.748883 0.251117 0.375000 Sn\n0.251117 0.748883 0.875000 Sn\n0.251117 0.251117 0.625000 Sn\n0.737141 0.974407 0.498944 O\n0.737141 0.025593 0.001056 O\n0.736640 0.479350 0.984776 O\n0.736640 0.520650 0.515224 O\n0.520650 0.736640 0.734776 O\n0.520650 0.263360 0.765224 O\n0.479350 0.736640 0.265224 O\n0.025593 0.737141 0.248944 O\n0.263360 0.520650 0.484776 O\n0.263360 0.479350 0.015224 O\n0.262859 0.974407 0.501056 O\n0.262859 0.025593 0.998944 O\n0.974407 0.262859 0.748944 O\n0.025593 0.262859 0.251056 O\n0.479350 0.263360 0.234776 O\n0.974407 0.737141 0.751056 O\n",
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"formula_full": "Li4 Cr4 Sn4 O16",
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{
"id": "jvasp-28768",
"created_at": "2022-09-04T14:37:04.461100Z",
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"structure_string": "Te4 Mo3 W1 Se4\n1.0\n3.447284 0.000000 0.000000\n-1.723642 2.985465 0.001832\n0.000000 -0.017895 27.456170\nTe Mo W Se\n4 3 1 4\ndirect\n0.334003 0.668007 0.826154 Te\n0.668151 0.336302 0.425650 Te\n0.668256 0.336513 0.561013 Te\n0.334004 0.668008 0.690108 Te\n0.332002 0.664003 0.007850 Mo\n0.334859 0.669719 0.493327 Mo\n0.665794 0.331590 0.243597 Mo\n0.667336 0.334672 0.758144 W\n0.332540 0.665081 0.303164 Se\n0.665409 0.330816 0.948294 Se\n0.665276 0.330551 0.067372 Se\n0.332368 0.664739 0.184074 Se\n",
"nsites": 12,
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"elements": [
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],
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"volume": 282.5720332934506,
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"formula_full": "Te4 Mo3 W1 Se4",
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"formula_anonymous": "AB3C4D4",
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{
"id": "jvasp-100454",
"created_at": "2022-09-04T14:37:04.457070Z",
"updated_at": "2022-09-04T14:37:04.457095Z",
"structure_string": "Li2 Co1 Ni1 O4\n1.0\n2.838251 0.024092 0.026270\n-0.056414 4.735924 1.705158\n-0.046701 0.089136 4.973425\nLi Co Ni O\n2 1 1 4\ndirect\n0.000001 0.500000 0.500000 Li\n0.500000 0.000001 0.500000 Li\n0.500000 0.499999 0.000000 Co\n0.000000 -0.000000 0.000000 Ni\n0.000059 0.729048 0.769104 O\n-0.000057 0.270952 0.230896 O\n0.499986 0.248654 0.786648 O\n0.500015 0.751345 0.213352 O\n",
"nsites": 8,
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"elements": [
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],
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"volume": 66.43062147554527,
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"formula_full": "Li2 Co1 Ni1 O4",
"formula_reduced": "Li2CoNiO4",
"formula_anonymous": "ABC2D4",
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"spacegroup": 10
},
{
"id": "jvasp-102713",
"created_at": "2022-09-04T14:36:48.881355Z",
"updated_at": "2022-09-04T14:36:48.881384Z",
"structure_string": "Mn3 V2 Ga2 Co1\n1.0\n4.071430 -0.000000 0.000000\n-2.035715 3.324661 1.174324\n0.000000 -0.000968 7.060645\nMn V Ga Co\n3 2 2 1\ndirect\n0.500395 0.000790 0.498814 Mn\n0.249219 0.498440 0.252341 Mn\n0.750148 0.500298 0.749552 Mn\n0.873680 0.747361 0.378957 V\n0.376843 0.753686 0.869470 V\n0.625917 0.251834 0.122249 Ga\n0.123976 0.247953 0.628070 Ga\n0.999816 0.999634 0.000547 Co\n",
"nsites": 8,
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"elements": [
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],
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"density": 8.080041405438285,
"density_atomic": 0.083700921450022,
"volume": 95.57839819931752,
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"formula_full": "Mn3 V2 Ga2 Co1",
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"formula_anonymous": "AB2C2D3",
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{
"id": "jvasp-105477",
"created_at": "2022-09-04T14:36:56.557734Z",
"updated_at": "2022-09-04T14:36:56.557764Z",
"structure_string": "In1 Ga1 Cu1 O4\n1.0\n3.359633 0.023887 7.911246\n1.629520 2.938090 7.911246\n0.040235 0.023887 8.594959\nIn Ga Cu O\n1 1 1 4\ndirect\n-0.000045 -0.000045 -0.000045 In\n0.212012 0.212012 0.212012 Ga\n0.785430 0.785432 0.785430 Cu\n0.874468 0.874470 0.874468 O\n0.133266 0.133266 0.133266 O\n0.706087 0.706089 0.706087 O\n0.288781 0.288782 0.288781 O\n",
"nsites": 7,
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"elements": [
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],
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"density": 6.224901989676877,
"density_atomic": 0.08408317875471943,
"volume": 83.25089635847173,
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"formula_full": "In1 Ga1 Cu1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 160
},
{
"id": "jvasp-106224",
"created_at": "2022-09-04T14:36:56.551243Z",
"updated_at": "2022-09-04T14:36:56.551262Z",
"structure_string": "K2 Ti1 Cu1 F6\n1.0\n5.109136 -0.000000 2.949761\n1.703045 4.816940 2.949761\n-0.000000 -0.000000 5.899522\nK Ti Cu F\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Ti\n0.500001 0.500000 0.499999 Cu\n0.761895 0.238105 0.238105 F\n0.238106 0.238105 0.761894 F\n0.238106 0.761895 0.761894 F\n0.238106 0.761895 0.238105 F\n0.761895 0.238105 0.761894 F\n0.761896 0.761895 0.238104 F\n",
"nsites": 10,
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"elements": [
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"F"
],
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"density": 3.472285022906651,
"density_atomic": 0.06887545405665747,
"volume": 145.1896054547085,
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"formula_full": "K2 Ti1 Cu1 F6",
"formula_reduced": "K2TiCuF6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-104819",
"created_at": "2022-09-04T14:36:56.548571Z",
"updated_at": "2022-09-04T14:36:56.548595Z",
"structure_string": "Rb2 Al1 Ag1 F6\n1.0\n5.217107 -0.000000 3.012098\n1.739036 4.918736 3.012098\n-0.000000 -0.000000 6.024197\nRb Al Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750001 0.750001 0.750000 Rb\n0.000000 0.000000 0.000000 Al\n0.500001 0.500000 0.500000 Ag\n0.215038 0.215038 0.784963 F\n0.215038 0.784963 0.784963 F\n0.784963 0.784963 0.215037 F\n0.215038 0.784963 0.215037 F\n0.784963 0.215038 0.784963 F\n0.784963 0.215038 0.215038 F\n",
"nsites": 10,
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],
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"density": 4.509039384979651,
"density_atomic": 0.064687084410083,
"volume": 154.59036515860134,
"volume_molar": 9.309649391248971,
"formula_full": "Rb2 Al1 Ag1 F6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-47567",
"created_at": "2022-09-04T14:37:05.109937Z",
"updated_at": "2022-09-04T14:37:05.109954Z",
"structure_string": "Li4 Cr2 Co4 O12\n1.0\n4.925396 0.014593 0.000000\n2.462823 4.280208 0.000000\n0.000000 0.000000 9.781134\nLi Cr Co O\n4 2 4 12\ndirect\n0.500000 0.161576 0.750000 Li\n0.500000 0.338423 0.250000 Li\n0.500000 0.661577 0.750000 Li\n0.500000 0.838424 0.250000 Li\n0.000000 0.000000 0.000000 Cr\n-0.000000 0.500000 0.500000 Cr\n0.329251 0.335375 0.000000 Co\n0.329251 0.835375 0.500000 Co\n0.670749 0.164625 0.500000 Co\n0.670749 0.664625 0.000000 Co\n0.657991 0.338939 0.894852 O\n0.657991 0.003070 0.105147 O\n0.342010 0.661061 0.105147 O\n0.342010 0.496930 0.605147 O\n0.342010 0.161060 0.394852 O\n-0.000000 0.164764 0.600076 O\n0.342009 0.996930 0.894852 O\n-0.000001 0.664764 0.899923 O\n-0.000000 0.335236 0.100076 O\n0.657990 0.503070 0.394852 O\n-0.000001 0.835236 0.399924 O\n0.657990 0.838939 0.605147 O\n",
"nsites": 22,
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"elements": [
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],
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"density_atomic": 0.10687311271381876,
"volume": 205.85158831212172,
"volume_molar": 5.6348510931144,
"formula_full": "Li4 Cr2 Co4 O12",
"formula_reduced": "Li2Cr(CoO3)2",
"formula_anonymous": "AB2C2D6",
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"spacegroup": 64
},
{
"id": "jvasp-101955",
"created_at": "2022-09-04T14:36:48.896460Z",
"updated_at": "2022-09-04T14:36:48.896481Z",
"structure_string": "Cd1 H8 C6 O4\n1.0\n3.591659 -0.032549 0.377704\n0.023593 4.216852 0.204187\n-0.125085 0.030368 10.377131\nCd H C O\n1 8 6 4\ndirect\n0.639252 0.717956 0.204048 Cd\n0.357538 0.513872 0.505744 H\n0.885219 0.550366 0.549809 H\n0.357847 0.970363 0.613406 H\n0.398099 0.463909 0.748716 H\n0.505331 0.983774 0.880280 H\n0.059459 0.842633 0.868961 H\n0.872869 0.982216 0.648662 H\n0.915716 0.436026 0.786194 H\n0.073517 0.165439 0.011036 C\n0.216963 0.062604 0.877449 C\n0.165556 0.294103 0.762676 C\n0.000006 0.263764 0.394684 C\n0.101084 0.373915 0.523688 C\n0.124228 0.130577 0.636254 C\n0.158931 0.978496 0.107847 O\n0.783855 0.031998 0.388802 O\n0.116012 0.446410 0.293802 O\n0.850140 0.393413 0.023458 O\n",
"nsites": 19,
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"elements": [
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],
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"density_atomic": 0.12074776781522699,
"volume": 157.3528053046459,
"volume_molar": 4.987372329081328,
"formula_full": "Cd1 H8 C6 O4",
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"formula_anonymous": "AB4C6D8",
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"spacegroup": 1
},
{
"id": "jvasp-103990",
"created_at": "2022-09-04T14:36:50.000781Z",
"updated_at": "2022-09-04T14:36:50.000803Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n3.960950 -0.000582 -0.002379\n-1.979375 5.898601 -1.563372\n0.004987 -0.052042 10.401862\nSn H C Cl\n2 8 4 4\ndirect\n0.974004 0.964871 0.728478 Sn\n0.966969 0.964889 0.228481 Sn\n0.152677 0.786663 0.411856 H\n0.330287 0.143687 0.045198 H\n0.610942 0.786123 0.911820 H\n0.788501 0.143063 0.545055 H\n0.257015 0.193855 0.550343 H\n0.911886 0.193613 0.050294 H\n0.029401 0.736282 0.906689 H\n0.684142 0.735787 0.406603 H\n0.944386 0.867089 0.418850 C\n-0.003269 0.062592 0.538086 C\n0.041726 0.062728 0.038119 C\n0.899482 0.867124 0.918868 C\n0.327734 0.662814 0.138060 Cl\n0.629692 0.266964 0.318917 Cl\n0.311402 0.662779 0.638081 Cl\n0.613376 0.266962 0.818860 Cl\n",
"nsites": 18,
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],
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"density": 2.9786162012436916,
"density_atomic": 0.07416705901788925,
"volume": 242.6953453238366,
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"formula_full": "Sn2 H8 C4 Cl4",
"formula_reduced": "SnH4(CCl)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 15
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{
"id": "jvasp-29053",
"created_at": "2022-09-04T14:36:48.897031Z",
"updated_at": "2022-09-04T14:36:48.897060Z",
"structure_string": "Te6 Mo1 W3 Se2\n1.0\n3.504612 0.000000 0.000000\n-1.752306 3.035075 0.000004\n0.000000 0.000048 37.775121\nTe Mo W Se\n6 1 3 2\ndirect\n0.333315 0.666632 0.331621 Te\n0.666658 0.333316 0.043588 Te\n0.666642 0.333285 0.424870 Te\n0.666691 0.333382 0.140728 Te\n0.666656 0.333312 0.522471 Te\n0.333349 0.666701 0.234005 Te\n0.333341 0.666682 0.092114 Mo\n0.333314 0.666631 0.473674 W\n0.666667 0.333334 0.282814 W\n0.666678 0.333357 0.654309 W\n0.333336 0.666673 0.697211 Se\n0.333351 0.666705 0.611341 Se\n",
"nsites": 12,
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"elements": [
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],
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"density_atomic": 0.029865240115464403,
"volume": 401.80490609169175,
"volume_molar": 20.164380854522907,
"formula_full": "Te6 Mo1 W3 Se2",
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"spacegroup": 156
},
{
"id": "jvasp-101871",
"created_at": "2022-09-04T14:36:50.006557Z",
"updated_at": "2022-09-04T14:36:50.006583Z",
"structure_string": "Sn1 H26 C14 O4\n1.0\n5.142142 0.020366 -0.490763\n-0.205533 6.626579 -1.861579\n-0.216497 -0.187957 11.524075\nSn H C O\n1 26 14 4\ndirect\n0.455383 0.591615 0.881420 Sn\n0.867542 0.734050 0.514291 H\n0.349043 0.543545 0.640909 H\n0.259070 0.794294 0.724662 H\n0.478252 0.636053 0.121095 H\n0.143932 0.604021 0.052130 H\n0.824783 0.855636 0.398079 H\n0.054127 0.575331 0.712905 H\n0.727237 0.178562 0.560324 H\n0.049519 0.098727 0.580542 H\n0.002581 0.062309 0.767277 H\n0.712916 0.907148 0.711279 H\n0.695657 0.039072 0.252946 H\n0.345029 0.385857 0.036981 H\n0.410370 0.288167 0.393170 H\n0.957108 0.168171 0.359678 H\n0.410157 0.840970 0.565723 H\n0.368126 0.930442 0.437414 H\n0.832467 0.489613 0.294671 H\n0.117630 0.984566 0.162509 H\n0.559358 0.349292 0.205708 H\n0.045808 0.126060 0.987463 H\n0.794809 0.282015 0.054426 H\n0.315807 0.604480 0.299688 H\n0.173025 0.577092 0.425061 H\n0.664292 0.451416 0.483631 H\n0.178442 0.247915 0.201496 H\n0.467928 0.814568 0.473798 C\n0.534525 0.420762 0.397011 C\n0.694336 0.364049 0.288716 C\n0.892205 0.138335 0.047148 C\n0.021955 0.130410 0.173292 C\n0.361032 0.602855 0.395155 C\n0.839824 0.166517 0.273159 C\n0.699029 0.964535 0.990413 C\n0.844858 0.057639 0.582411 C\n0.762615 0.855655 0.486390 C\n0.651028 0.223186 0.774758 C\n0.254145 0.632825 0.718239 C\n0.341404 0.547749 0.044512 C\n0.810825 0.049948 0.713939 C\n0.774510 0.397613 0.826628 O\n0.796777 0.789826 0.938927 O\n0.456779 0.977497 0.992484 O\n0.407239 0.210874 0.772819 O\n",
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"elements": [
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],
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"formula_full": "Sn1 H26 C14 O4",
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}
]
}