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{
"id": "jvasp-30059",
"created_at": "2022-09-04T14:38:10.017199Z",
"updated_at": "2022-09-04T14:38:10.017232Z",
"structure_string": "Cr4 P4 O16\n1.0\n4.716211 -0.029710 0.717254\n1.061227 4.595359 -0.717254\n0.613197 -0.775949 12.632070\nCr P O\n4 4 16\ndirect\n0.250056 0.750071 0.250008 Cr\n0.749945 0.249929 0.749991 Cr\n0.750071 0.250055 0.249992 Cr\n0.249930 0.749945 0.750008 Cr\n0.746403 0.753714 0.100122 P\n0.253598 0.246286 0.899878 P\n0.753715 0.746403 0.399878 P\n0.246286 0.253597 0.600122 P\n0.857332 0.009608 0.355009 O\n0.142669 -0.009608 0.644991 O\n-0.009607 0.142668 0.855009 O\n0.509467 0.357287 0.644987 O\n0.642713 0.490533 0.144987 O\n0.731361 0.768789 0.518481 O\n0.513040 0.986836 0.808813 O\n0.768790 0.731361 0.981519 O\n0.013165 0.486961 0.308813 O\n0.009608 0.857332 0.144991 O\n0.231211 0.268639 0.018481 O\n0.357288 0.509467 0.855013 O\n0.490534 0.642713 0.355013 O\n0.986836 0.513039 0.691187 O\n0.268640 0.231211 0.481519 O\n0.486961 0.013164 0.191187 O\n",
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{
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"created_at": "2022-09-04T14:36:13.939960Z",
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"structure_string": "K2 Cu1 Sb1 Cl6\n1.0\n6.274799 -0.000000 3.622757\n2.091600 5.915937 3.622757\n-0.000000 -0.000000 7.245513\nK Cu Sb Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Sb\n0.740962 0.259038 0.259038 Cl\n0.259038 0.259038 0.740962 Cl\n0.259038 0.740962 0.740962 Cl\n0.259038 0.740962 0.259038 Cl\n0.740962 0.259038 0.740962 Cl\n0.740962 0.740962 0.259039 Cl\n",
"nsites": 10,
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"density": 2.940118103386089,
"density_atomic": 0.03717983866244763,
"volume": 268.9629745515867,
"volume_molar": 16.19732891977953,
"formula_full": "K2 Cu1 Sb1 Cl6",
"formula_reduced": "K2CuSbCl6",
"formula_anonymous": "ABC2D6",
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{
"id": "jvasp-64320",
"created_at": "2022-09-04T14:38:07.895096Z",
"updated_at": "2022-09-04T14:38:07.895123Z",
"structure_string": "Ba4 Ca1 V1\n1.0\n-0.000000 5.123557 5.123557\n5.123557 -0.000000 5.123557\n5.123557 5.123557 0.000000\nBa Ca V\n4 1 1\ndirect\n0.120515 0.626495 0.626495 Ba\n0.626495 0.626495 0.626495 Ba\n0.626495 0.120515 0.626495 Ba\n0.626495 0.626495 0.120515 Ba\n0.250000 0.250000 0.250000 Ca\n0.000000 0.000000 0.000000 V\n",
"nsites": 6,
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"elements": [
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"density_atomic": 0.02230522139742019,
"volume": 268.9953124918974,
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"formula_full": "Ba4 Ca1 V1",
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{
"id": "jvasp-64331",
"created_at": "2022-09-04T14:35:51.381392Z",
"updated_at": "2022-09-04T14:35:51.381406Z",
"structure_string": "Ba4 Mg1 Te1\n1.0\n0.000000 5.124076 5.124076\n5.124076 -0.000000 5.124076\n5.124076 5.124076 0.000000\nBa Mg Te\n4 1 1\ndirect\n0.121256 0.626249 0.626249 Ba\n0.626249 0.626249 0.626249 Ba\n0.626249 0.121256 0.626249 Ba\n0.626249 0.626249 0.121256 Ba\n0.250000 0.250000 0.250000 Mg\n0.000000 0.000000 0.000000 Te\n",
"nsites": 6,
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"volume": 269.07706587703416,
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"formula_full": "Ba4 Mg1 Te1",
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},
{
"id": "jvasp-59036",
"created_at": "2022-09-04T14:38:30.496632Z",
"updated_at": "2022-09-04T14:38:30.496653Z",
"structure_string": "Ti2 Nb6 O12\n1.0\n6.419275 0.001303 1.921890\n1.431140 6.257710 1.921890\n0.001634 0.001303 6.700803\nTi Nb O\n2 6 12\ndirect\n0.726333 0.726332 0.726333 Ti\n0.273667 0.273667 0.273667 Ti\n0.296387 0.881390 0.055925 Nb\n0.881391 0.055925 0.296387 Nb\n0.703613 0.118609 0.944074 Nb\n0.944075 0.703613 0.118609 Nb\n0.118609 0.944074 0.703613 Nb\n0.055925 0.296387 0.881390 Nb\n0.798254 0.033781 0.647859 O\n0.966219 0.352141 0.201746 O\n0.569676 0.171119 0.260580 O\n0.647859 0.798254 0.033782 O\n0.033781 0.647858 0.798254 O\n0.739420 0.430323 0.828880 O\n0.828881 0.739420 0.430324 O\n0.430324 0.828880 0.739420 O\n0.260580 0.569676 0.171119 O\n0.171119 0.260579 0.569676 O\n0.201746 0.966218 0.352141 O\n0.352141 0.201745 0.966218 O\n",
"nsites": 20,
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"elements": [
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"density": 5.214760887697021,
"density_atomic": 0.07431453298166689,
"volume": 269.1263632772061,
"volume_molar": 8.103584209411151,
"formula_full": "Ti2 Nb6 O12",
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"spacegroup": 148
},
{
"id": "jvasp-22518",
"created_at": "2022-09-04T14:35:41.275109Z",
"updated_at": "2022-09-04T14:35:41.275121Z",
"structure_string": "Rb2 P2 S6\n1.0\n6.083193 -0.000000 3.367864\n2.752673 6.210103 2.205799\n0.019950 0.053498 7.141770\nRb P S\n2 2 6\ndirect\n0.500000 0.736627 0.263373 Rb\n0.500000 0.263373 0.736627 Rb\n0.160932 0.339068 0.339068 P\n0.839067 0.660932 0.660932 P\n-0.000000 0.311125 0.688875 S\n0.024945 0.229622 0.229622 S\n0.484188 0.770378 0.770378 S\n-0.000000 0.688875 0.311125 S\n0.515812 0.229622 0.229622 S\n0.975055 0.770378 0.770378 S\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "P-Rb-S",
"density": 2.6236797986513207,
"density_atomic": 0.03715299220767807,
"volume": 269.1573250440214,
"volume_molar": 16.209032980001698,
"formula_full": "Rb2 P2 S6",
"formula_reduced": "RbPS3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.4962430999999998,
"spacegroup": 71
},
{
"id": "jvasp-108863",
"created_at": "2022-09-04T14:38:19.893281Z",
"updated_at": "2022-09-04T14:38:19.893304Z",
"structure_string": "Rb2 Na1 Mo1 Cl6\n1.0\n6.276400 -0.000000 3.623681\n2.092133 5.917446 3.623681\n-0.000000 -0.000000 7.247362\nRb Na Mo Cl\n2 1 1 6\ndirect\n0.749999 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Mo\n0.761192 0.238808 0.238807 Cl\n0.238807 0.238808 0.761192 Cl\n0.238807 0.761193 0.761192 Cl\n0.238807 0.761193 0.238807 Cl\n0.761192 0.238808 0.761192 Cl\n0.761192 0.761193 0.238807 Cl\n",
"nsites": 10,
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"elements": [
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"Cl"
],
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"density": 3.100504308988658,
"density_atomic": 0.037151395218106335,
"volume": 269.1688950385997,
"volume_molar": 16.20972974136113,
"formula_full": "Rb2 Na1 Mo1 Cl6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-101232",
"created_at": "2022-09-04T14:36:40.996260Z",
"updated_at": "2022-09-04T14:36:40.996281Z",
"structure_string": "Ba1 Ga2 Si1 Se6\n1.0\n6.295310 0.016008 -1.476750\n-1.207717 6.380232 -1.076440\n-0.063072 0.047662 6.703247\nBa Ga Si Se\n1 2 1 6\ndirect\n0.994087 0.979870 0.964795 Ba\n0.529897 0.376300 0.798071 Ga\n0.794504 0.516848 0.388631 Ga\n0.375865 0.808146 0.529281 Si\n0.696980 0.864996 0.438729 Se\n0.432683 0.725784 0.857537 Se\n0.883104 0.432290 0.734533 Se\n0.121886 0.580135 0.258881 Se\n0.235210 0.113075 0.546445 Se\n0.568095 0.234964 0.115409 Se\n",
"nsites": 10,
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"elements": [
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"Si",
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],
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"density_atomic": 0.03714932036423123,
"volume": 269.18392858751673,
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"formula_full": "Ba1 Ga2 Si1 Se6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 1
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{
"id": "jvasp-38594",
"created_at": "2022-09-04T14:37:55.884100Z",
"updated_at": "2022-09-04T14:37:55.884115Z",
"structure_string": "Nd6 H18\n1.0\n3.344867 -5.793479 0.000000\n3.344867 5.793479 -0.000000\n0.000000 0.000000 6.945601\nNd H\n6 18\ndirect\n0.000000 0.337080 0.750000 Nd\n0.337080 0.000000 0.750000 Nd\n0.662921 0.662921 0.750000 Nd\n0.337080 0.337080 0.250000 Nd\n0.662921 0.000000 0.250000 Nd\n0.000000 0.662921 0.250000 Nd\n0.320898 0.970043 0.092045 H\n0.666667 0.333333 0.181943 H\n0.000000 0.000000 0.250000 H\n0.333333 0.666667 0.318057 H\n0.350856 0.029958 0.407955 H\n0.679103 0.649145 0.407955 H\n0.970043 0.320898 0.407955 H\n0.320898 0.350856 0.592045 H\n0.666667 0.333333 0.681943 H\n0.649145 0.970043 0.592045 H\n0.029958 0.350856 0.092045 H\n0.000000 0.000000 0.750000 H\n0.333333 0.666667 0.818057 H\n0.679103 0.029958 0.907955 H\n0.970043 0.649145 0.907955 H\n0.350856 0.320898 0.907955 H\n0.029958 0.679103 0.592045 H\n0.649145 0.679103 0.092045 H\n",
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{
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"created_at": "2022-09-04T14:37:19.276825Z",
"updated_at": "2022-09-04T14:37:19.276862Z",
"structure_string": "Y4 Pt4 O14\n1.0\n0.000000 5.124835 5.124835\n5.124835 0.000000 5.124835\n5.124835 5.124835 0.000000\nY Pt O\n4 4 14\ndirect\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Pt\n0.500000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.000000 0.500000 0.000000 Pt\n0.909073 0.340926 0.909073 O\n0.624999 0.624999 0.624999 O\n0.340926 0.340926 0.909073 O\n0.909073 0.909073 0.340926 O\n0.340926 0.909073 0.340926 O\n0.090926 0.659073 0.090926 O\n0.090926 0.090926 0.659073 O\n0.375000 0.375000 0.375000 O\n0.659073 0.659073 0.090926 O\n0.090926 0.659073 0.659073 O\n0.909073 0.340926 0.340926 O\n0.659073 0.090926 0.090926 O\n0.659073 0.090926 0.659073 O\n0.340926 0.909073 0.909073 O\n",
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{
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"created_at": "2022-09-04T14:37:48.866477Z",
"updated_at": "2022-09-04T14:37:48.866501Z",
"structure_string": "Rb2 P2 S6\n1.0\n6.082974 -0.000000 3.367742\n2.751963 6.210722 2.206822\n0.019489 0.054677 7.142343\nRb P S\n2 2 6\ndirect\n0.499999 0.736637 0.263362 Rb\n0.500000 0.263363 0.736637 Rb\n0.160888 0.339112 0.339112 P\n0.839111 0.660888 0.660888 P\n-0.000000 0.311112 0.688888 S\n0.024896 0.229680 0.229680 S\n0.484255 0.770320 0.770320 S\n-0.000000 0.688888 0.311112 S\n0.515744 0.229680 0.229680 S\n0.975103 0.770320 0.770320 S\n",
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{
"id": "jvasp-117438",
"created_at": "2022-09-04T14:38:27.465755Z",
"updated_at": "2022-09-04T14:38:27.465775Z",
"structure_string": "Li4 Ni4 P4 O16\n1.0\n4.832641 -0.000017 0.000031\n0.000030 8.988364 -0.000045\n-0.000038 0.000004 6.198457\nLi Ni P O\n4 4 4 16\ndirect\n0.484337 0.160602 0.749998 Li\n0.984337 0.339400 0.250001 Li\n0.015663 0.660602 0.749999 Li\n0.515662 0.839399 0.250001 Li\n0.000001 0.000000 0.500000 Ni\n0.499996 0.499999 0.500000 Ni\n0.000002 0.000000 0.000000 Ni\n0.499998 0.500000 -0.000000 Ni\n0.521866 0.820977 0.750001 P\n0.021862 0.679022 0.250000 P\n0.978133 0.320977 0.750001 P\n0.478138 0.179022 0.249999 P\n0.156187 0.619245 0.456618 O\n0.156188 0.619246 0.043380 O\n0.843806 0.380751 0.543384 O\n0.843807 0.380751 0.956619 O\n0.343813 0.119246 0.456616 O\n0.343815 0.119246 0.043380 O\n0.081227 0.853152 0.250000 O\n0.294297 0.362616 0.750000 O\n0.418772 0.353150 0.249999 O\n0.918774 0.146847 0.750000 O\n0.205701 0.862616 0.750000 O\n0.705696 0.637384 0.250000 O\n0.656194 0.880752 0.543382 O\n0.794302 0.137384 0.250000 O\n0.581224 0.646845 0.749999 O\n0.656195 0.880751 0.956620 O\n",
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"formula_full": "Li4 Ni4 P4 O16",
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}
]
}