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{
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{
"id": "jvasp-63938",
"created_at": "2022-09-04T14:36:06.429775Z",
"updated_at": "2022-09-04T14:36:06.429804Z",
"structure_string": "Ba1 Na1 Br1\n1.0\n0.000000 4.090724 4.090724\n4.090724 -0.000000 4.090724\n4.090724 4.090724 -0.000000\nBa Na Br\n1 1 1\ndirect\n0.749999 0.749999 0.749999 Ba\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Br\n",
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{
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"structure_string": "K2 Pd1 Cl6\n1.0\n5.925245 -0.000000 3.420942\n1.975082 5.586374 3.420942\n-0.000000 -0.000000 6.841883\nK Pd Cl\n2 1 6\ndirect\n0.749999 0.749999 0.750000 K\n0.250000 0.250000 0.250000 K\n0.000000 0.000000 0.000000 Pd\n0.242005 0.757995 0.757995 Cl\n0.242005 0.757995 0.242005 Cl\n0.757995 0.242005 0.757995 Cl\n0.757995 0.242005 0.242005 Cl\n0.757995 0.757995 0.242005 Cl\n0.242005 0.242005 0.757995 Cl\n",
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"formula_full": "K2 Pd1 Cl6",
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{
"id": "jvasp-101971",
"created_at": "2022-09-04T14:36:59.017320Z",
"updated_at": "2022-09-04T14:36:59.017335Z",
"structure_string": "Sn2 H8 C4 Cl4\n1.0\n5.878644 0.000490 3.238969\n2.678568 6.062462 2.092291\n0.003532 -0.160203 6.948355\nSn H C Cl\n2 8 4 4\ndirect\n0.226090 0.749900 0.249938 Sn\n0.773892 0.249879 0.749924 Sn\n0.718534 0.649656 0.552031 H\n0.920215 0.850157 0.948014 H\n0.079781 0.149611 0.051828 H\n0.281461 0.350113 0.447813 H\n0.079251 0.552254 0.649787 H\n0.718467 0.052452 0.149832 H\n0.281527 0.947307 0.850021 H\n0.920745 0.447507 0.350067 H\n0.887934 0.496788 0.502939 C\n0.112058 0.502981 0.496910 C\n0.887800 0.003032 -0.003038 C\n0.112196 -0.003264 0.002886 C\n0.697385 0.057109 0.557209 Cl\n0.311882 0.442658 0.942636 Cl\n0.688104 0.557109 0.057214 Cl\n0.302616 0.942660 0.442640 Cl\n",
"nsites": 18,
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"chemical_system": "C-Cl-H-Sn",
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"volume": 248.13492242268703,
"volume_molar": 8.301685723895009,
"formula_full": "Sn2 H8 C4 Cl4",
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{
"id": "jvasp-20215",
"created_at": "2022-09-04T14:38:34.468069Z",
"updated_at": "2022-09-04T14:38:34.468088Z",
"structure_string": "Sr6 P28\n1.0\n0.000000 6.376395 -0.011153\n12.764134 0.000000 0.000000\n0.000000 -6.347998 -9.745032\nSr P\n6 28\ndirect\n-0.000000 0.000000 0.500000 Sr\n0.000000 0.500000 0.000000 Sr\n0.184837 0.841981 0.880690 Sr\n0.815163 0.341981 0.619309 Sr\n0.815163 0.158018 0.119310 Sr\n0.184837 0.658018 0.380690 Sr\n0.584513 0.947023 0.178760 P\n0.248685 0.774665 0.635171 P\n0.751314 0.274665 0.864828 P\n0.751315 0.225335 0.364828 P\n0.248686 0.725335 0.135172 P\n0.264912 0.000270 0.185178 P\n0.264912 0.499729 0.685178 P\n0.415487 0.447024 0.321239 P\n0.735088 0.500270 0.314822 P\n0.029785 0.645874 0.643472 P\n0.970215 0.145874 0.856527 P\n0.735088 0.999729 0.814822 P\n0.415487 0.052976 0.821239 P\n0.368221 0.288813 0.227503 P\n0.631779 0.788813 0.272496 P\n0.970215 0.354126 0.356527 P\n0.368221 0.211187 0.727503 P\n0.631779 0.711187 0.772496 P\n0.291415 0.919038 0.364567 P\n0.708585 0.419038 0.135433 P\n0.708585 0.080962 0.635433 P\n0.291415 0.580962 0.864566 P\n0.621971 0.820126 0.457792 P\n0.378029 0.320127 0.042208 P\n0.378029 0.179873 0.542208 P\n0.621971 0.679873 0.957791 P\n0.584513 0.552976 0.678760 P\n0.029785 0.854126 0.143472 P\n",
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"volume": 794.0436615199077,
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"formula_full": "Sr6 P28",
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{
"id": "jvasp-4276",
"created_at": "2022-09-04T14:38:05.635168Z",
"updated_at": "2022-09-04T14:38:05.635197Z",
"structure_string": "V2 Cl6\n1.0\n5.361505 -0.010774 4.026632\n2.005666 4.972238 4.026632\n-0.015997 -0.010773 6.705165\nV Cl\n2 6\ndirect\n0.666642 0.666643 0.666641 V\n0.333358 0.333359 0.333358 V\n0.570876 0.270805 0.921337 Cl\n0.270805 0.921338 0.570875 Cl\n0.078662 0.429125 0.729196 Cl\n0.729196 0.078663 0.429123 Cl\n0.429125 0.729196 0.078661 Cl\n0.921338 0.570877 0.270803 Cl\n",
"nsites": 8,
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"elements": [
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"density": 2.912581434196631,
"density_atomic": 0.044602465669864325,
"volume": 179.36228143111836,
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"formula_full": "V2 Cl6",
"formula_reduced": "VCl3",
"formula_anonymous": "AB3",
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"spacegroup": 148
},
{
"id": "jvasp-18486",
"created_at": "2022-09-04T14:36:50.494674Z",
"updated_at": "2022-09-04T14:36:50.494695Z",
"structure_string": "V2 Cl6\n1.0\n5.361359 -0.011258 4.025621\n2.005162 4.972285 4.025621\n-0.016716 -0.011257 6.704440\nV Cl\n2 6\ndirect\n0.666641 0.666642 0.666642 V\n0.333358 0.333358 0.333358 V\n0.570818 0.270840 0.921333 Cl\n0.270839 0.921333 0.570819 Cl\n0.078666 0.429181 0.729160 Cl\n0.729160 0.078667 0.429181 Cl\n0.429181 0.729160 0.078667 Cl\n0.921333 0.570819 0.270840 Cl\n",
"nsites": 8,
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"elements": [
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"density": 2.9125027500596308,
"density_atomic": 0.04460126072277577,
"volume": 179.36712708021673,
"volume_molar": 13.502176087423411,
"formula_full": "V2 Cl6",
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"spacegroup": 148
},
{
"id": "jvasp-8102",
"created_at": "2022-09-04T14:36:36.906465Z",
"updated_at": "2022-09-04T14:36:36.906492Z",
"structure_string": "Rb1 Cu1 C2\n1.0\n4.466008 0.000000 0.000000\n0.000000 4.466008 0.000000\n0.000000 -0.000000 4.946373\nRb Cu C\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.626282 C\n0.000000 0.000000 0.373718 C\n",
"nsites": 4,
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"elements": [
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"density_atomic": 0.04054470408406517,
"volume": 98.65653456753368,
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"formula_full": "Rb1 Cu1 C2",
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"spacegroup": 123
},
{
"id": "jvasp-40681",
"created_at": "2022-09-04T14:38:03.136054Z",
"updated_at": "2022-09-04T14:38:03.136071Z",
"structure_string": "Li4 Mn4 P4 O16\n1.0\n0.000000 8.400666 -0.050049\n5.143562 0.000000 0.000000\n0.000000 -2.771390 -8.263372\nLi Mn P O\n4 4 4 16\ndirect\n0.109710 0.830560 0.987273 Li\n0.253201 0.320889 0.499424 Li\n0.609711 0.169439 0.987273 Li\n0.753202 0.679111 0.499424 Li\n0.988274 0.669873 0.247771 Mn\n0.337480 0.824780 0.735030 Mn\n0.488274 0.330126 0.247771 Mn\n0.837480 0.175220 0.735030 Mn\n0.864520 0.180018 0.369543 P\n0.728642 0.681520 0.864937 P\n0.364520 0.819982 0.369543 P\n0.228642 0.318480 0.864937 P\n0.817738 0.307429 0.511981 O\n0.715505 0.233498 0.214841 O\n0.761603 0.793060 0.711218 O\n0.695520 0.385132 0.844191 O\n0.524163 0.690485 0.351127 O\n0.386685 0.259424 0.009492 O\n0.394498 0.115532 0.400127 O\n0.024163 0.309515 0.351127 O\n0.317738 0.692571 0.511981 O\n0.215505 0.766502 0.214841 O\n0.261603 0.206940 0.711218 O\n0.195520 0.614867 0.844191 O\n0.894498 0.884468 0.400127 O\n0.076262 0.178535 0.891842 O\n0.576262 0.821464 0.891842 O\n0.886685 0.740576 0.009492 O\n",
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"volume": 357.76834258219145,
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"formula_full": "Li4 Mn4 P4 O16",
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"formula_anonymous": "ABCD4",
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"spacegroup": 7
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{
"id": "jvasp-42811",
"created_at": "2022-09-04T14:36:02.307523Z",
"updated_at": "2022-09-04T14:36:02.307550Z",
"structure_string": "Li4 Co1 O2 F2\n1.0\n0.000000 0.000000 3.706071\n3.919240 -3.343982 1.853036\n3.627707 3.056439 -1.853036\nLi Co O F\n4 1 2 2\ndirect\n0.380497 0.468571 0.229565 Li\n0.190566 0.157608 0.538741 Li\n0.809435 0.842392 0.461260 Li\n0.619503 0.531428 0.770436 Li\n0.000000 0.000000 0.000000 Co\n0.730877 0.182616 0.644371 O\n0.269123 0.817384 0.355630 O\n0.902270 0.379812 0.184352 F\n0.097731 0.620188 0.815649 F\n",
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"volume": 89.35301934646719,
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"formula_full": "Li4 Co1 O2 F2",
"formula_reduced": "Li4Co(OF)2",
"formula_anonymous": "AB2C2D4",
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"spacegroup": 12
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{
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"created_at": "2022-09-04T14:36:44.202077Z",
"updated_at": "2022-09-04T14:36:44.202098Z",
"structure_string": "Na4 Be4 O6\n1.0\n0.000000 4.938602 0.009871\n5.256943 0.000000 0.000000\n0.000000 -2.108996 -4.924673\nNa Be O\n4 4 6\ndirect\n0.812351 0.374976 0.071671 Na\n0.812350 0.125024 0.571670 Na\n0.187648 0.874976 0.428329 Na\n0.187648 0.625023 0.928329 Na\n0.668539 0.602404 0.428779 Be\n0.331460 0.102404 0.071221 Be\n0.668538 0.897596 0.928779 Be\n0.331459 0.397596 0.571221 Be\n-0.000001 0.500000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.588839 0.852785 0.207614 O\n0.411160 0.352786 0.292386 O\n0.588839 0.647214 0.707614 O\n0.411159 0.147214 0.792385 O\n",
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"formula_full": "Na4 Be4 O6",
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{
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"updated_at": "2022-09-04T14:36:36.215347Z",
"structure_string": "Na2 Eu1 Cu1 Cl6\n1.0\n6.286197 0.000000 3.629338\n2.095399 5.926684 3.629338\n0.000000 0.000000 7.258676\nNa Eu Cu Cl\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750001 0.750000 0.750001 Na\n0.000000 0.000000 0.000000 Eu\n0.500000 0.500000 0.500001 Cu\n0.257618 0.742382 0.257618 Cl\n0.742383 0.742382 0.257618 Cl\n0.742383 0.257617 0.742383 Cl\n0.742383 0.257617 0.257618 Cl\n0.257618 0.742382 0.742384 Cl\n0.257617 0.257617 0.742383 Cl\n",
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"formula_full": "Na2 Eu1 Cu1 Cl6",
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"spacegroup": 225
},
{
"id": "jvasp-68444",
"created_at": "2022-09-04T14:36:17.267241Z",
"updated_at": "2022-09-04T14:36:17.267256Z",
"structure_string": "Sr2 Be1 Cl1\n1.0\n-2.153293 2.153293 6.756529\n2.153293 -2.153293 6.756529\n2.153293 2.153293 -6.756529\nSr Be Cl\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Sr\n0.250000 0.749999 0.499999 Sr\n0.500000 0.500000 0.000000 Be\n0.749999 0.250000 0.499999 Cl\n",
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"formula_full": "Sr2 Be1 Cl1",
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"spacegroup": 119
}
]
}