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{
"id": "jvasp-121957",
"created_at": "2022-09-04T14:38:50.242663Z",
"updated_at": "2022-09-04T14:38:50.242696Z",
"structure_string": "Sr6 Fe4 Cl4 O8\n1.0\n5.419472 -0.000128 1.374225\n0.000116 5.591047 0.000064\n-0.057707 -0.000130 11.600454\nSr Fe Cl O\n6 4 4 8\ndirect\n0.499999 0.500000 0.000001 Sr\n-0.000000 0.000000 0.000001 Sr\n0.151417 0.000000 0.697150 Sr\n0.651417 0.500000 0.697150 Sr\n0.348583 0.500000 0.302849 Sr\n0.848582 -0.000000 0.302849 Sr\n0.430710 -0.000000 0.138617 Fe\n0.069289 0.500000 0.861381 Fe\n0.930711 0.500000 0.138618 Fe\n0.569288 -0.000001 0.861383 Fe\n0.703710 1.000000 0.592577 Cl\n0.203710 0.500000 0.592576 Cl\n0.296290 -0.000000 0.407422 Cl\n0.796290 0.500000 0.407423 Cl\n0.173744 0.249998 0.152527 O\n0.826257 0.249999 0.847473 O\n0.326254 0.749996 0.847472 O\n0.326254 0.250004 0.847472 O\n0.826257 0.750001 0.847473 O\n0.673744 0.250003 0.152527 O\n0.173744 0.750003 0.152527 O\n0.673745 0.749997 0.152527 O\n",
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{
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"created_at": "2022-09-04T14:38:49.876700Z",
"updated_at": "2022-09-04T14:38:49.876734Z",
"structure_string": "Sm4 U4 Se6 O8\n1.0\n3.978779 -0.000000 0.000000\n0.000000 7.046214 0.000000\n-0.000000 -0.000000 14.956055\nSm U Se O\n4 4 6 8\ndirect\n-0.000000 0.707429 0.152885 Sm\n-0.000000 0.292570 0.847115 Sm\n-0.000000 0.207429 0.347115 Sm\n-0.000000 0.792570 0.652885 Sm\n0.500000 0.792432 0.424134 U\n0.500000 0.207567 0.575866 U\n0.500000 0.292433 0.075866 U\n0.500000 0.707567 0.924134 U\n0.000000 0.000000 0.000000 Se\n-0.000000 0.500000 0.500000 Se\n0.500000 0.996886 0.777762 Se\n0.500000 0.003113 0.222238 Se\n0.500000 0.496887 0.722238 Se\n0.500000 0.503113 0.277762 Se\n-0.000000 0.887488 0.388861 O\n-0.000000 0.112511 0.611139 O\n-0.000000 0.387489 0.111139 O\n-0.000000 0.612511 0.888861 O\n0.500000 0.638015 0.067220 O\n0.500000 0.361985 0.932780 O\n0.500000 0.138015 0.432780 O\n0.500000 0.861985 0.567220 O\n",
"nsites": 22,
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},
{
"id": "jvasp-29495",
"created_at": "2022-09-04T14:37:53.410792Z",
"updated_at": "2022-09-04T14:37:53.410813Z",
"structure_string": "Cu4 As8 S6 Cl4\n1.0\n6.075829 0.000000 -1.380195\n0.000000 7.012626 0.000000\n0.022249 0.000000 11.775958\nCu As S Cl\n4 8 6 4\ndirect\n0.442296 0.971442 0.812021 Cu\n0.557705 0.028558 0.187978 Cu\n0.442296 0.528558 0.812021 Cu\n0.557705 0.471442 0.187978 Cu\n0.735203 0.068782 0.604641 As\n0.988232 0.250000 0.899480 As\n0.735203 0.431218 0.604641 As\n0.076387 0.250000 0.590949 As\n0.923613 0.750000 0.409050 As\n0.264797 0.568782 0.395358 As\n0.011768 0.750000 0.100520 As\n0.264797 0.931218 0.395358 As\n0.197396 0.003152 0.199956 S\n0.802605 0.503152 0.800044 S\n0.197396 0.496849 0.199956 S\n0.257080 0.250000 0.785406 S\n0.742920 0.750000 0.214594 S\n0.802605 -0.003152 0.800044 S\n0.386764 0.750000 0.949012 Cl\n0.290152 0.750000 0.645145 Cl\n0.613236 0.250000 0.050988 Cl\n0.709848 0.250000 0.354855 Cl\n",
"nsites": 22,
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"elements": [
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"volume": 501.9596672389305,
"volume_molar": 13.740326236161817,
"formula_full": "Cu4 As8 S6 Cl4",
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{
"id": "jvasp-56267",
"created_at": "2022-09-04T14:37:40.190070Z",
"updated_at": "2022-09-04T14:37:40.190080Z",
"structure_string": "Ca3 Zn2 Cu2 P4\n1.0\n2.025100 -3.507576 -0.000000\n2.025100 3.507576 0.000000\n0.000000 -0.000000 14.622553\nCa Zn Cu P\n3 2 2 4\ndirect\n0.000000 0.000000 0.732655 Ca\n0.000000 0.000000 0.000000 Ca\n0.000000 0.000000 0.267345 Ca\n0.333333 0.666667 0.436779 Zn\n0.666667 0.333333 0.563221 Zn\n0.333333 0.666667 0.865112 Cu\n0.666667 0.333333 0.134888 Cu\n0.333333 0.666667 0.133735 P\n0.666667 0.333333 0.866265 P\n0.333333 0.666667 0.611801 P\n0.666667 0.333333 0.388198 P\n",
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"formula_full": "Ca3 Zn2 Cu2 P4",
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{
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"created_at": "2022-09-04T14:37:13.390568Z",
"updated_at": "2022-09-04T14:37:13.390593Z",
"structure_string": "Li6 V4 O8 F4\n1.0\n0.000000 5.065553 0.103924\n5.753232 0.000000 0.000000\n0.000000 -0.195090 -7.244414\nLi V O F\n6 4 8 4\ndirect\n0.310600 0.998309 0.373625 Li\n0.689399 0.001690 0.626375 Li\n0.848956 0.750000 0.362310 Li\n0.310600 0.501690 0.373625 Li\n0.689399 0.498310 0.626375 Li\n0.151044 0.250000 0.637690 Li\n0.000000 0.000000 0.000000 V\n0.488080 0.750000 0.988064 V\n0.000000 0.500000 0.000000 V\n0.511919 0.250000 0.011936 V\n0.185999 0.250000 0.147336 O\n0.826451 0.250000 0.849032 O\n0.675187 0.507578 0.143262 O\n0.324812 0.492422 0.856738 O\n0.324812 0.007578 0.856738 O\n0.814000 0.750000 0.852664 O\n0.675187 0.992421 0.143262 O\n0.173548 0.750000 0.150968 O\n-0.000000 0.500000 0.500000 F\n-0.000000 0.000000 0.500000 F\n0.524337 0.750000 0.484654 F\n0.475662 0.250000 0.515346 F\n",
"nsites": 22,
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"formula_full": "Li6 V4 O8 F4",
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},
{
"id": "jvasp-52641",
"created_at": "2022-09-04T14:37:28.212442Z",
"updated_at": "2022-09-04T14:37:28.212472Z",
"structure_string": "Sr2 Er2 Al3 Si5 N11 O3\n1.0\n3.093951 -5.358879 -0.000000\n3.093951 5.358879 0.000000\n-0.000000 0.000000 10.401111\nSr Er Al Si N O\n2 2 3 5 11 3\ndirect\n0.333333 0.666667 0.131561 Sr\n0.666667 0.333333 0.648619 Sr\n0.333333 0.666667 0.643656 Er\n0.666667 0.333333 0.347268 Er\n0.161983 0.838017 0.436034 Al\n0.161983 0.323966 0.436034 Al\n0.676034 0.838017 0.436034 Al\n0.830469 0.169531 0.932938 Si\n0.830469 0.660939 0.932938 Si\n0.000000 0.000000 0.212034 Si\n0.000000 0.000000 0.706094 Si\n0.339061 0.169531 0.932938 Si\n0.491070 0.982140 0.495580 N\n0.853486 0.146514 0.775833 N\n0.017859 0.508930 0.495580 N\n0.853486 0.706973 0.775833 N\n0.700060 0.850029 0.261322 N\n0.149970 0.850029 0.261322 N\n0.293027 0.146514 0.775833 N\n0.149971 0.299940 0.261322 N\n0.000000 0.000000 0.014925 N\n0.000000 0.000000 0.531616 N\n0.491070 0.508930 0.495580 N\n0.525714 0.051429 0.981694 O\n0.948571 0.474286 0.981694 O\n0.525714 0.474286 0.981694 O\n",
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{
"id": "jvasp-97878",
"created_at": "2022-09-04T14:36:20.035257Z",
"updated_at": "2022-09-04T14:36:20.035283Z",
"structure_string": "Li8 Ca12 Be12 Si12 O48 F8\n1.0\n10.536033 0.000000 -3.725050\n-5.268017 9.124473 -3.725050\n0.000000 0.000000 11.175151\nLi Ca Be Si O F\n8 12 12 12 48 8\ndirect\n0.500000 -0.000000 0.039776 Li\n0.039775 0.500000 -0.000000 Li\n-0.000000 0.039776 0.500000 Li\n-0.000000 0.543322 0.500000 Li\n0.543322 0.500000 -0.000000 Li\n0.956677 0.956677 0.956677 Li\n0.460224 0.460224 0.460224 Li\n0.500000 -0.000000 0.543322 Li\n0.336125 0.086125 0.250000 Ca\n0.413875 0.750000 0.163875 Ca\n0.086125 0.250000 0.336125 Ca\n0.656227 0.250000 0.906227 Ca\n0.843772 0.750000 0.593772 Ca\n0.906227 0.656227 0.250000 Ca\n0.163875 0.413875 0.750000 Ca\n0.749999 0.593772 0.843772 Ca\n0.249999 0.906227 0.656227 Ca\n0.593772 0.843772 0.750000 Ca\n0.750000 0.163875 0.413875 Ca\n0.250000 0.336125 0.086125 Ca\n0.459641 0.235791 0.035286 Be\n0.264208 0.723850 0.799495 Be\n0.075644 0.776149 0.040358 Be\n0.799495 0.264209 0.723850 Be\n0.235791 0.035286 0.459641 Be\n0.464713 0.700505 0.424355 Be\n0.035286 0.459641 0.235791 Be\n0.040359 0.075645 0.776150 Be\n0.776149 0.040359 0.075645 Be\n0.723850 0.799495 0.264209 Be\n0.424355 0.464714 0.700505 Be\n0.700505 0.424355 0.464714 Be\n0.531460 0.734708 0.955946 Si\n0.544053 0.278761 0.575513 Si\n0.221238 0.765292 0.296752 Si\n0.924486 0.203248 0.968540 Si\n0.296752 0.221239 0.765292 Si\n0.955946 0.531460 0.734708 Si\n0.968539 0.924486 0.203247 Si\n0.575513 0.544053 0.278761 Si\n0.278761 0.575513 0.544053 Si\n0.203247 0.968540 0.924486 Si\n0.734707 0.955946 0.531460 Si\n0.765292 0.296752 0.221239 Si\n0.595299 0.206936 0.088854 O\n0.859953 0.409554 0.182365 O\n0.273298 0.449073 0.590429 O\n0.591122 0.707743 0.094291 O\n0.409554 0.182366 0.859953 O\n0.411145 0.618082 0.506445 O\n0.888363 0.881918 0.293064 O\n0.088854 0.595299 0.206936 O\n0.772811 0.090446 0.950399 O\n0.496832 0.405709 0.113452 O\n0.618082 0.506445 0.411146 O\n0.175775 0.226702 0.817131 O\n0.449073 0.590429 0.273298 O\n0.881918 0.293064 0.888363 O\n0.324225 0.141356 0.050926 O\n0.094291 0.591123 0.707743 O\n0.317634 0.727188 0.677588 O\n0.640046 0.822412 0.549601 O\n0.226701 0.817131 0.175775 O\n0.908877 0.003168 0.116620 O\n0.293063 0.888363 0.881918 O\n0.707743 0.094291 0.591123 O\n0.003168 0.116620 0.908877 O\n0.383379 0.386548 0.792257 O\n0.182365 0.859953 0.409554 O\n0.506445 0.411146 0.618082 O\n0.549600 0.640046 0.822412 O\n0.727188 0.677588 0.317634 O\n0.909570 0.358644 0.682869 O\n0.677588 0.317634 0.727188 O\n0.950399 0.772811 0.090445 O\n0.682868 0.909570 0.358644 O\n0.386547 0.792257 0.383379 O\n0.904700 0.993555 0.611636 O\n0.141356 0.050926 0.324225 O\n0.792257 0.383380 0.386548 O\n0.611636 0.904700 0.993554 O\n0.822412 0.549601 0.640046 O\n0.090445 0.950399 0.772811 O\n0.817131 0.175775 0.226702 O\n0.050926 0.324225 0.141356 O\n0.206936 0.088854 0.595299 O\n0.993554 0.611637 0.904700 O\n0.116620 0.908877 0.003168 O\n0.113452 0.496832 0.405709 O\n0.405709 0.113452 0.496832 O\n0.358644 0.682869 0.909570 O\n0.590429 0.273298 0.449073 O\n0.500000 -0.000000 0.209132 F\n-0.000000 0.709169 0.500000 F\n0.709169 0.500000 -0.000000 F\n0.500000 -0.000000 0.709169 F\n-0.000000 0.209132 0.500000 F\n0.209132 0.500000 -0.000000 F\n0.290868 0.290868 0.290868 F\n0.790830 0.790830 0.790830 F\n",
"nsites": 100,
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"elements": [
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],
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"formula_full": "Li8 Ca12 Be12 Si12 O48 F8",
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{
"id": "jvasp-46983",
"created_at": "2022-09-04T14:38:07.519070Z",
"updated_at": "2022-09-04T14:38:07.519095Z",
"structure_string": "Li3 Co2 O2 F3\n1.0\n-0.000000 -2.059491 -2.059491\n-0.000000 2.059491 -2.059491\n10.410644 -2.059491 0.000000\nLi Co O F\n3 2 2 3\ndirect\n0.004060 0.995940 0.991881 Li\n0.195940 0.804059 0.608118 Li\n0.600000 0.400000 0.800000 Li\n0.395386 0.604613 0.209227 Co\n0.804613 0.195386 0.390773 Co\n0.905154 0.094845 0.189689 O\n0.294845 0.705154 0.410311 O\n0.505375 0.494624 0.989248 F\n0.694624 0.305375 0.610751 F\n0.100000 0.900000 0.800000 F\n",
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"elements": [
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"formula_full": "Li3 Co2 O2 F3",
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{
"id": "jvasp-99654",
"created_at": "2022-09-04T14:36:43.214589Z",
"updated_at": "2022-09-04T14:36:43.214619Z",
"structure_string": "Ni2 P2 Se3 S3\n1.0\n5.717840 0.011809 -1.688869\n-2.813853 5.228779 0.857671\n-0.080463 0.044901 6.652346\nNi P Se S\n2 2 3 3\ndirect\n0.331345 0.670968 0.995184 Ni\n0.665093 0.324312 0.993300 Ni\n0.954759 0.013563 0.829017 P\n0.046559 -0.001045 0.177525 P\n0.568148 0.651854 0.748865 Se\n0.075919 0.634861 0.246395 Se\n0.438531 0.355513 0.249405 Se\n0.270381 0.004816 0.767382 S\n0.722398 -0.001856 0.229689 S\n0.926870 0.347013 0.763240 S\n",
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"formula_full": "Ni2 P2 Se3 S3",
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{
"id": "jvasp-101468",
"created_at": "2022-09-04T14:38:40.877398Z",
"updated_at": "2022-09-04T14:38:40.877425Z",
"structure_string": "Bi2 Sb2 Te3 Se3\n1.0\n4.202424 -0.023185 19.751461\n2.058244 3.663951 19.751461\n-0.039868 -0.023185 20.193538\nBi Sb Te Se\n2 2 3 3\ndirect\n0.199874 0.199875 0.199875 Bi\n0.695621 0.695625 0.695624 Bi\n0.300649 0.300650 0.300650 Sb\n0.804812 0.804817 0.804816 Sb\n0.392751 0.392753 0.392752 Te\n0.605191 0.605194 0.605193 Te\n0.109154 0.109155 0.109154 Te\n0.997796 0.997802 0.997801 Se\n0.501840 0.501843 0.501843 Se\n0.892292 0.892297 0.892296 Se\n",
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{
"id": "jvasp-110321",
"created_at": "2022-09-04T14:38:36.939194Z",
"updated_at": "2022-09-04T14:38:36.939220Z",
"structure_string": "Li2 Ni3 O3 F2\n1.0\n2.920377 0.077164 -10.555789\n0.020481 2.921325 -10.555789\n-0.075681 -0.077164 10.952057\nLi Ni O F\n2 3 3 2\ndirect\n0.701611 0.701608 -0.000002 Li\n0.298390 0.298389 -0.000001 Li\n0.899978 0.899975 -0.000002 Ni\n0.500000 0.499998 -0.000001 Ni\n0.100023 0.100022 -0.000000 Ni\n0.399163 0.399161 -0.000001 O\n0.000000 0.000000 0.000000 O\n0.600838 0.600836 -0.000002 O\n0.204769 0.204769 -0.000001 F\n0.795231 0.795228 -0.000002 F\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Li",
"Ni",
"O",
"F"
],
"chemical_system": "F-Li-Ni-O",
"density": 5.161230954816467,
"density_atomic": 0.11263217120143715,
"volume": 88.78457987030622,
"volume_molar": 5.346732372964466,
"formula_full": "Li2 Ni3 O3 F2",
"formula_reduced": "Li2Ni3O3F2",
"formula_anonymous": "A2B2C3D3",
"energy_above_hull": 1.2078918265000005,
"spacegroup": 139
},
{
"id": "jvasp-23535",
"created_at": "2022-09-04T14:37:39.330345Z",
"updated_at": "2022-09-04T14:37:39.330369Z",
"structure_string": "Ce3 Ni2 B2 N3\n1.0\n3.526872 0.000000 -0.613309\n-0.106652 3.525259 -0.613309\n-0.006854 -0.007065 10.407994\nCe Ni B N\n3 2 2 3\ndirect\n0.626516 0.626515 0.253031 Ce\n0.373485 0.373484 0.746968 Ce\n0.000000 0.000000 0.000000 Ce\n0.250001 0.750000 0.500000 Ni\n0.750000 0.249999 0.500000 Ni\n0.808549 0.808548 0.617096 B\n0.191452 0.191451 0.382904 B\n0.880971 0.880969 0.761940 N\n0.500000 0.500000 -0.000000 N\n0.119030 0.119030 0.238060 N\n",
"nsites": 10,
"nelements": 4,
"elements": [
"Ce",
"Ni",
"B",
"N"
],
"chemical_system": "B-Ce-N-Ni",
"density": 7.718815550438544,
"density_atomic": 0.07729560906194036,
"volume": 129.3734549912992,
"volume_molar": 7.791051565651284,
"formula_full": "Ce3 Ni2 B2 N3",
"formula_reduced": "Ce3Ni2B2N3",
"formula_anonymous": "A2B2C3D3",
"energy_above_hull": 3.835517621666668,
"spacegroup": 139
}
]
}