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{
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{
"id": "jvasp-17168",
"created_at": "2022-09-04T14:37:39.437675Z",
"updated_at": "2022-09-04T14:37:39.437704Z",
"structure_string": "Mo1 Pt3\n1.0\n3.973579 -0.000000 0.000000\n-0.000000 3.973579 0.000000\n-0.000000 -0.000000 3.973579\nMo Pt\n1 3\ndirect\n0.000000 0.000000 0.000000 Mo\n0.500000 0.500000 0.000000 Pt\n0.500000 0.000000 0.500000 Pt\n0.000000 0.500000 0.500000 Pt\n",
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"volume": 62.74015038720459,
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{
"id": "jvasp-36144",
"created_at": "2022-09-04T14:37:18.388177Z",
"updated_at": "2022-09-04T14:37:18.388193Z",
"structure_string": "Ga1 B1 N2\n1.0\n2.834168 0.000000 -0.000000\n-0.000000 2.834168 -0.000000\n0.000000 0.000000 4.257583\nGa B N\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Ga\n0.000000 0.000000 0.000000 B\n0.500000 0.000000 0.198290 N\n0.000000 0.500000 0.801710 N\n",
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{
"id": "jvasp-32394",
"created_at": "2022-09-04T14:37:59.940198Z",
"updated_at": "2022-09-04T14:37:59.940224Z",
"structure_string": "Sn2 C4 O8\n1.0\n5.060256 -0.000500 2.063005\n2.366101 5.166445 1.432657\n-0.002149 0.115713 7.244193\nSn C O\n2 4 8\ndirect\n0.865023 0.749960 0.250016 Sn\n0.134978 0.250039 0.749983 Sn\n0.894003 0.136873 0.470108 C\n0.500990 0.363102 0.029949 C\n0.105998 0.863126 0.529891 C\n0.499011 0.636896 0.970050 C\n0.126072 0.673498 0.461236 O\n0.260798 0.826498 0.038663 O\n0.873929 0.326500 0.538763 O\n0.739203 0.173500 0.961336 O\n0.754570 0.155980 0.358988 O\n0.269561 0.343940 0.141110 O\n0.245431 0.844018 0.641011 O\n0.730440 0.656059 0.858890 O\n",
"nsites": 14,
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"elements": [
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"density": 3.6298007752483747,
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"volume": 189.14623801944714,
"volume_molar": 8.136180496982673,
"formula_full": "Sn2 C4 O8",
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"formula_anonymous": "AB2C4",
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"spacegroup": 15
},
{
"id": "jvasp-11674",
"created_at": "2022-09-04T14:38:10.544766Z",
"updated_at": "2022-09-04T14:38:10.544790Z",
"structure_string": "Mn2 C2 O6\n1.0\n4.360545 -0.020148 3.916403\n1.734284 4.000878 3.916403\n-0.030848 -0.020148 5.861025\nMn C O\n2 2 6\ndirect\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.499999 Mn\n0.750000 0.750000 0.749999 C\n0.250000 0.250000 0.250000 C\n0.479930 0.020070 0.749999 O\n0.750000 0.479929 0.020070 O\n0.979930 0.249999 0.520069 O\n0.520070 0.979930 0.249999 O\n0.249999 0.520070 0.979929 O\n0.020070 0.750000 0.479929 O\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "C-Mn-O",
"density": 3.7009240787026774,
"density_atomic": 0.0969468381770517,
"volume": 103.14931552215492,
"volume_molar": 6.211796973720699,
"formula_full": "Mn2 C2 O6",
"formula_reduced": "MnCO3",
"formula_anonymous": "ABC3",
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"spacegroup": 167
},
{
"id": "jvasp-87081",
"created_at": "2022-09-04T14:36:02.706184Z",
"updated_at": "2022-09-04T14:36:02.706208Z",
"structure_string": "Hf4 Ni2\n1.0\n4.501960 0.000000 2.589824\n2.250980 4.523061 1.294912\n-0.004418 0.000000 5.215531\nHf Ni\n4 2\ndirect\n0.663022 0.173955 0.499999 Hf\n0.836978 0.500000 0.826044 Hf\n0.336978 0.826045 0.500000 Hf\n0.163022 0.500000 0.173955 Hf\n0.750000 -0.000000 -0.000001 Ni\n0.250000 -0.000000 -0.000000 Ni\n",
"nsites": 6,
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"elements": [
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],
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"density": 12.992332877147568,
"density_atomic": 0.05646860545851413,
"volume": 106.25373074615821,
"volume_molar": 10.664582047141742,
"formula_full": "Hf4 Ni2",
"formula_reduced": "Hf2Ni",
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"energy_above_hull": 3.4291928,
"spacegroup": 140
},
{
"id": "jvasp-86323",
"created_at": "2022-09-04T14:35:54.008139Z",
"updated_at": "2022-09-04T14:35:54.008165Z",
"structure_string": "Hf4 Ni2\n1.0\n4.501960 0.000000 2.589824\n2.250980 4.523061 1.294912\n-0.004418 0.000000 5.215531\nHf Ni\n4 2\ndirect\n0.663022 0.173955 0.499999 Hf\n0.836978 0.500000 0.826044 Hf\n0.336978 0.826045 0.500000 Hf\n0.163022 0.500000 0.173955 Hf\n0.750000 -0.000000 -0.000001 Ni\n0.250000 -0.000000 -0.000000 Ni\n",
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"elements": [
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"density": 12.992332877147568,
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"volume": 106.25373074615821,
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"formula_full": "Hf4 Ni2",
"formula_reduced": "Hf2Ni",
"formula_anonymous": "AB2",
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"spacegroup": 140
},
{
"id": "jvasp-86017",
"created_at": "2022-09-04T14:35:50.952319Z",
"updated_at": "2022-09-04T14:35:50.952354Z",
"structure_string": "Li2 U1 Mo2 O10\n1.0\n5.244928 0.015195 -1.003132\n-1.761253 5.227936 -1.829808\n-0.033263 -0.011169 8.278357\nLi U Mo O\n2 1 2 10\ndirect\n0.480377 0.215807 0.423927 Li\n0.519625 0.784195 0.576074 Li\n0.000000 0.000000 0.000000 U\n0.913707 0.656268 0.303489 Mo\n0.086295 0.343733 0.696512 Mo\n0.783310 0.126183 0.540482 O\n0.784690 0.793901 0.150625 O\n0.683106 0.947846 0.836736 O\n0.980963 0.375823 0.177479 O\n0.314683 0.431824 0.583398 O\n0.019039 0.624179 0.822522 O\n0.215312 0.206100 0.849376 O\n0.685319 0.568177 0.416603 O\n0.216692 0.873818 0.459519 O\n0.316896 0.052155 0.163265 O\n",
"nsites": 15,
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"elements": [
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"Mo",
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],
"chemical_system": "Li-Mo-O-U",
"density": 4.418434047566701,
"density_atomic": 0.06610408278277073,
"volume": 226.91487981601006,
"volume_molar": 9.110088978603303,
"formula_full": "Li2 U1 Mo2 O10",
"formula_reduced": "Li2U(MoO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 3.429262853333334,
"spacegroup": 2
},
{
"id": "jvasp-86615",
"created_at": "2022-09-04T14:35:59.489797Z",
"updated_at": "2022-09-04T14:35:59.489824Z",
"structure_string": "Li2 U1 Mo2 O10\n1.0\n5.244092 0.016621 -1.003638\n-1.759396 5.225858 -1.829741\n-0.034152 -0.011714 8.277587\nLi U Mo O\n2 1 2 10\ndirect\n0.480447 0.215818 0.423911 Li\n0.519552 0.784183 0.576090 Li\n0.000000 0.000000 0.000000 U\n0.913728 0.656554 0.303604 Mo\n0.086271 0.343447 0.696396 Mo\n0.783452 0.125756 0.540145 O\n0.784547 0.794066 0.150606 O\n0.683187 0.948370 0.836778 O\n0.981517 0.376237 0.177658 O\n0.314840 0.432029 0.583545 O\n0.018483 0.623764 0.822342 O\n0.215453 0.205935 0.849394 O\n0.685159 0.567972 0.416455 O\n0.216547 0.874245 0.459855 O\n0.316813 0.051631 0.163222 O\n",
"nsites": 15,
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"elements": [
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"density_atomic": 0.06614422374130179,
"volume": 226.77717193668866,
"volume_molar": 9.10456033704974,
"formula_full": "Li2 U1 Mo2 O10",
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},
{
"id": "jvasp-107360",
"created_at": "2022-09-04T14:36:59.611261Z",
"updated_at": "2022-09-04T14:36:59.611285Z",
"structure_string": "Ce2 Ni1 Ru3\n1.0\n4.586288 0.000725 2.494858\n1.483274 4.339808 2.494858\n0.001014 0.000725 5.220953\nCe Ni Ru\n2 1 3\ndirect\n0.623805 0.623804 0.623806 Ce\n0.376194 0.376194 0.376195 Ce\n0.000000 0.000000 0.000000 Ni\n-0.000000 0.500000 0.000000 Ru\n0.500000 -0.000001 0.000000 Ru\n-0.000000 -0.000001 0.500000 Ru\n",
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"density_atomic": 0.057751389090851805,
"volume": 103.89360488907164,
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"formula_full": "Ce2 Ni1 Ru3",
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"formula_anonymous": "AB2C3",
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"spacegroup": 166
},
{
"id": "jvasp-86537",
"created_at": "2022-09-04T14:36:00.805449Z",
"updated_at": "2022-09-04T14:36:00.805461Z",
"structure_string": "V2 S4 N6 Cl4\n1.0\n5.600664 0.021725 -0.902687\n-1.016558 6.781149 -0.656523\n0.069530 0.003646 7.713795\nV S N Cl\n2 4 6 4\ndirect\n0.763902 0.848347 0.021008 V\n0.236097 0.151653 0.978991 V\n0.742654 0.637187 0.357552 S\n0.812776 0.119170 0.664870 S\n0.257345 0.362813 0.642448 S\n0.187223 0.880830 0.335129 S\n0.986580 0.257089 0.571590 N\n0.068370 0.925623 0.145781 N\n0.013419 0.742911 0.428409 N\n0.658370 0.696709 0.167832 N\n0.341629 0.303291 0.832168 N\n0.931629 0.074377 0.854218 N\n0.377726 0.868794 0.827642 Cl\n0.183612 0.383790 0.190604 Cl\n0.622273 0.131206 0.172357 Cl\n0.816387 0.616210 0.809395 Cl\n",
"nsites": 16,
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"elements": [
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"volume": 293.57346306358085,
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"formula_full": "V2 S4 N6 Cl4",
"formula_reduced": "VS2N3Cl2",
"formula_anonymous": "AB2C2D3",
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{
"id": "jvasp-85938",
"created_at": "2022-09-04T14:35:58.625296Z",
"updated_at": "2022-09-04T14:35:58.625313Z",
"structure_string": "V2 S4 N6 Cl4\n1.0\n5.600634 0.021511 -0.902827\n-1.016200 6.780776 -0.656254\n0.069734 0.004218 7.714292\nV S N Cl\n2 4 6 4\ndirect\n0.763901 0.848326 0.021009 V\n0.236098 0.151675 0.978990 V\n0.742672 0.637171 0.357561 S\n0.812771 0.119155 0.664893 S\n0.257327 0.362829 0.642439 S\n0.187227 0.880846 0.335107 S\n0.986554 0.257095 0.571604 N\n0.068378 0.925629 0.145765 N\n0.013444 0.742906 0.428396 N\n0.658386 0.696671 0.167837 N\n0.341613 0.303330 0.832163 N\n0.931621 0.074372 0.854235 N\n0.377735 0.868811 0.827677 Cl\n0.183591 0.383796 0.190592 Cl\n0.622263 0.131190 0.172323 Cl\n0.816407 0.616204 0.809408 Cl\n",
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{
"id": "jvasp-26951",
"created_at": "2022-09-04T14:38:19.435519Z",
"updated_at": "2022-09-04T14:38:19.435539Z",
"structure_string": "Er8 Ti12 Si16\n1.0\n7.039058 0.000000 0.000000\n0.000000 7.039058 -0.000000\n0.000000 -0.000000 12.913882\nEr Ti Si\n8 12 16\ndirect\n0.340589 0.001415 0.466959 Er\n0.498586 0.840589 0.716959 Er\n0.501415 0.159411 0.216959 Er\n0.840589 0.498586 0.283041 Er\n0.159411 0.501415 0.783040 Er\n0.659412 0.998586 0.966959 Er\n0.001415 0.340589 0.533041 Er\n0.998586 0.659412 0.033041 Er\n0.992893 0.847428 0.624311 Ti\n0.007107 0.152573 0.124311 Ti\n0.347428 0.507107 0.374311 Ti\n0.652573 0.492893 0.874311 Ti\n0.507107 0.347428 0.625689 Ti\n0.847428 0.992893 0.375689 Ti\n0.152573 0.007107 0.875689 Ti\n0.672194 0.672194 0.500000 Ti\n0.827806 0.172194 0.750000 Ti\n0.172194 0.827806 0.250000 Ti\n0.327806 0.327806 0.000000 Ti\n0.492893 0.652573 0.125689 Ti\n0.708479 0.045131 0.564847 Si\n0.208478 0.454869 0.185153 Si\n0.791522 0.545131 0.685152 Si\n0.454869 0.208478 0.814847 Si\n0.545131 0.791522 0.314847 Si\n0.291522 0.954869 0.064847 Si\n0.869024 0.797200 0.817429 Si\n0.297200 0.630977 0.567429 Si\n0.797200 0.869024 0.182571 Si\n0.702800 0.369024 0.067429 Si\n0.630977 0.297200 0.432570 Si\n0.369024 0.702800 0.932570 Si\n0.202800 0.130976 0.682570 Si\n0.954869 0.291522 0.935152 Si\n0.130976 0.202800 0.317429 Si\n0.045131 0.708479 0.435153 Si\n",
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}
]
}