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{
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{
"id": "jvasp-102226",
"created_at": "2022-09-04T14:36:58.281838Z",
"updated_at": "2022-09-04T14:36:58.281858Z",
"structure_string": "Ca1 B2 C6\n1.0\n5.027229 0.020972 3.814228\n3.059792 4.002019 1.292462\n-0.010478 0.021202 5.106690\nCa B C\n1 2 6\ndirect\n-0.002294 -0.002294 0.002294 Ca\n0.092337 0.575818 0.424182 B\n0.575819 0.092337 0.907662 B\n0.082483 0.082482 0.417517 C\n0.582482 0.582482 0.917518 C\n0.921643 0.921643 0.578357 C\n0.421643 0.421643 0.078357 C\n0.914483 0.411456 0.588544 C\n0.411456 0.914483 0.085517 C\n",
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{
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"created_at": "2022-09-04T14:37:04.304261Z",
"updated_at": "2022-09-04T14:37:04.304281Z",
"structure_string": "Cu1 Cl4\n1.0\n7.367728 0.000000 -0.000000\n7.367728 6.486871 1.414154\n3.683865 4.991647 3.529227\nCu Cl\n1 4\ndirect\n0.236696 0.500123 0.026362 Cu\n0.120241 0.026034 0.207451 Cl\n0.646464 -0.026576 0.260222 Cl\n0.367750 0.500210 0.252982 Cl\n0.878849 0.500210 0.252982 Cl\n",
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{
"id": "jvasp-8770",
"created_at": "2022-09-04T14:37:00.901433Z",
"updated_at": "2022-09-04T14:37:00.901449Z",
"structure_string": "Cu1 I4\n1.0\n6.229173 -0.000000 0.000000\n6.229173 8.122688 0.566268\n3.114586 5.698527 4.010566\nCu I\n1 4\ndirect\n0.359180 0.499986 0.281668 Cu\n0.001451 -0.001227 -0.000448 I\n0.500372 0.001067 -0.002878 I\n0.251603 0.500087 -0.014170 I\n0.762392 0.500087 -0.014170 I\n",
"nsites": 5,
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"elements": [
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"density": 5.187714028494706,
"density_atomic": 0.027348669275986108,
"volume": 182.82425186918772,
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"formula_full": "Cu1 I4",
"formula_reduced": "CuI4",
"formula_anonymous": "AB4",
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"spacegroup": 42
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{
"id": "jvasp-8372",
"created_at": "2022-09-04T14:37:04.445747Z",
"updated_at": "2022-09-04T14:37:04.445776Z",
"structure_string": "Ca2 Co1 O3\n1.0\n3.308088 -0.078075 0.474307\n0.082662 3.307977 0.474307\n0.716710 0.682711 7.144504\nCa Co O\n2 1 3\ndirect\n0.393433 0.393435 0.174229 Ca\n0.071795 0.071794 0.817422 Ca\n0.703672 0.703672 0.495829 Co\n0.895607 0.895608 0.179733 O\n0.579441 0.579442 0.811948 O\n0.290054 0.290054 0.495840 O\n",
"nsites": 6,
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"elements": [
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"chemical_system": "Ca-Co-O",
"density": 4.085909375195494,
"density_atomic": 0.07891260038721754,
"volume": 76.03348477376872,
"volume_molar": 7.631405796349199,
"formula_full": "Ca2 Co1 O3",
"formula_reduced": "Ca2CoO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 1.39359704,
"spacegroup": 42
},
{
"id": "jvasp-591",
"created_at": "2022-09-04T14:37:05.179937Z",
"updated_at": "2022-09-04T14:37:05.179967Z",
"structure_string": "Ta1 S2\n1.0\n3.315563 0.000003 0.480699\n1.657725 2.887226 0.240749\n0.789367 0.002365 6.406372\nTa S\n1 2\ndirect\n0.075893 0.848218 -0.000002 Ta\n0.869400 0.516165 0.748548 S\n0.614708 0.515615 0.251455 S\n",
"nsites": 3,
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"elements": [
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"density": 6.756654102153929,
"density_atomic": 0.049808071724625425,
"volume": 60.231201412215704,
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"formula_full": "Ta1 S2",
"formula_reduced": "TaS2",
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"spacegroup": 42
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{
"id": "jvasp-8752",
"created_at": "2022-09-04T14:37:09.828706Z",
"updated_at": "2022-09-04T14:37:09.828727Z",
"structure_string": "Ca2 Co1 O3\n1.0\n3.310263 -0.076007 0.459926\n0.084833 3.310049 0.459926\n0.748609 0.713097 7.138132\nCa Co O\n2 1 3\ndirect\n0.393393 0.393394 0.174237 Ca\n0.071777 0.071777 0.817430 Ca\n0.703668 0.703668 0.495845 Co\n0.895605 0.895605 0.179712 O\n0.579446 0.579447 0.811938 O\n0.290108 0.290109 0.495840 O\n",
"nsites": 6,
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"formula_full": "Ca2 Co1 O3",
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"spacegroup": 42
},
{
"id": "jvasp-78317",
"created_at": "2022-09-04T14:37:14.941606Z",
"updated_at": "2022-09-04T14:37:14.941621Z",
"structure_string": "Ce1 Se2\n1.0\n2.016653 -3.499790 -0.001381\n4.039351 -0.002966 -0.000019\n1.008185 -1.745242 10.530898\nCe Se\n1 2\ndirect\n0.924780 0.150438 1.000000 Ce\n0.338617 0.483899 0.838366 Se\n0.177602 0.483663 0.161634 Se\n",
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"density": 3.3254791528847645,
"density_atomic": 0.020158474372262092,
"volume": 148.82078596820688,
"volume_molar": 29.873990703812492,
"formula_full": "Ce1 Se2",
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"spacegroup": 42
},
{
"id": "jvasp-106311",
"created_at": "2022-09-04T14:37:48.261579Z",
"updated_at": "2022-09-04T14:37:48.261604Z",
"structure_string": "Zr1 Ti1 Nb1\n1.0\n7.228535 -0.053179 1.922171\n6.702664 2.686225 1.011777\n0.007639 -0.039795 2.933948\nZr Ti Nb\n1 1 1\ndirect\n0.666329 0.666331 0.333671 Zr\n0.341624 0.341624 0.658377 Ti\n0.992042 0.992046 0.007957 Nb\n",
"nsites": 3,
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"elements": [
"Zr",
"Ti",
"Nb"
],
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"density": 6.670359157555964,
"density_atomic": 0.05194434753587157,
"volume": 57.754118442401634,
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"formula_full": "Zr1 Ti1 Nb1",
"formula_reduced": "ZrTiNb",
"formula_anonymous": "ABC",
"energy_above_hull": 4.064390744444444,
"spacegroup": 42
},
{
"id": "jvasp-109396",
"created_at": "2022-09-04T14:37:56.296882Z",
"updated_at": "2022-09-04T14:37:56.296909Z",
"structure_string": "K1 Rb2 Mo1 O3 F3\n1.0\n5.535782 -0.002443 3.227467\n1.983020 5.156666 3.039392\n0.010985 -0.015951 6.266859\nK Rb Mo O F\n1 2 1 3 3\ndirect\n0.503817 0.503818 0.496183 K\n0.762202 0.762204 0.737797 Rb\n0.262202 0.262203 0.237797 Rb\n0.019627 0.019628 0.980373 Mo\n0.180166 0.774318 0.819833 O\n0.212302 0.212304 0.787697 O\n0.774316 0.180168 0.225683 O\n0.227210 0.781833 0.218167 F\n0.776318 0.776320 0.223681 F\n0.781831 0.227212 0.772790 F\n",
"nsites": 10,
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"elements": [
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"Rb",
"Mo",
"O",
"F"
],
"chemical_system": "F-K-Mo-O-Rb",
"density": 3.814389979474454,
"density_atomic": 0.055894453990086634,
"volume": 178.90862663715413,
"volume_molar": 10.774129327872277,
"formula_full": "K1 Rb2 Mo1 O3 F3",
"formula_reduced": "KRb2Mo(OF)3",
"formula_anonymous": "ABC2D3E3",
"energy_above_hull": 0.93519552475,
"spacegroup": 42
},
{
"id": "jvasp-29441",
"created_at": "2022-09-04T14:37:58.790441Z",
"updated_at": "2022-09-04T14:37:58.790458Z",
"structure_string": "Cd1 Hg4 C6 S6 Br4 N6\n1.0\n6.041147 0.000000 1.723344\n3.020574 8.907436 0.861672\n-0.190088 0.000000 12.116587\nCd Hg C S Br N\n1 4 6 6 4 6\ndirect\n0.035630 -0.000000 -0.000000 Cd\n0.474105 0.685701 0.378656 Hg\n0.852760 0.685701 0.621344 Hg\n0.159805 0.314300 0.378656 Hg\n0.538461 0.314300 0.621344 Hg\n0.933429 0.736423 0.854755 C\n0.788183 0.736423 0.145244 C\n0.524608 0.263577 0.145245 C\n0.259626 -0.000000 0.228591 C\n0.488217 -0.000000 0.771409 C\n0.669852 0.263577 0.854755 C\n0.257747 0.385668 0.175348 S\n0.658757 -0.000000 0.642852 S\n0.301609 -0.000000 0.357148 S\n0.433096 0.385668 0.824652 S\n0.643414 0.614333 0.175348 S\n0.818763 0.614333 0.824652 S\n0.061211 0.307597 0.599449 Br\n0.368809 0.692403 0.599448 Br\n0.660660 0.307597 0.400551 Br\n0.968257 0.692403 0.400551 Br\n0.232623 -0.000000 0.136316 N\n0.015838 0.820210 0.879082 N\n0.836047 0.179791 0.879082 N\n0.715130 0.179791 0.120917 N\n0.368939 -0.000000 0.863684 N\n0.894920 0.820210 0.120917 N\n",
"nsites": 27,
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"elements": [
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"C",
"S",
"Br",
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],
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"density": 4.013338309655217,
"density_atomic": 0.041226081885737224,
"volume": 654.9252018378455,
"volume_molar": 14.60759908421821,
"formula_full": "Cd1 Hg4 C6 S6 Br4 N6",
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"formula_anonymous": "AB4C4D6E6F6",
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{
"id": "jvasp-30047",
"created_at": "2022-09-04T14:38:05.616215Z",
"updated_at": "2022-09-04T14:38:05.616233Z",
"structure_string": "B1 N1\n1.0\n1.256818 0.000000 3.303894\n1.256818 0.000000 -3.303894\n-1.256818 2.173385 0.000000\nB N\n1 1\ndirect\n0.000126 0.000126 0.000251 B\n0.666575 0.666575 0.333148 N\n",
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],
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"density": 2.2832079587650105,
"density_atomic": 0.11080639798842604,
"volume": 18.049499273578988,
"volume_molar": 5.43483126365052,
"formula_full": "B1 N1",
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"energy_above_hull": 2.5146379166666666,
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},
{
"id": "jvasp-46527",
"created_at": "2022-09-04T14:38:15.901949Z",
"updated_at": "2022-09-04T14:38:15.901973Z",
"structure_string": "Ba3 Ti2 O7\n1.0\n4.058439 0.002591 0.000260\n-0.012696 4.058595 -0.000607\n-2.024559 -2.028192 10.697567\nBa Ti O\n3 2 7\ndirect\n0.439695 0.428916 0.367399 Ba\n0.257558 0.243565 0.999924 Ba\n0.072072 0.061565 0.632446 Ba\n0.864129 0.826912 0.189861 Ti\n0.674082 0.637085 0.809983 Ti\n0.931856 0.942673 0.373305 O\n0.842092 0.356697 0.188746 O\n0.144326 0.659186 0.811100 O\n0.653140 0.167996 0.811099 O\n0.333274 0.847864 0.188747 O\n0.744401 0.756732 0.999924 O\n0.558258 0.569463 0.626540 O\n",
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"elements": [
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],
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"density": 5.840157585168121,
"density_atomic": 0.06810322050340553,
"volume": 176.20312095813347,
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"formula_full": "Ba3 Ti2 O7",
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"formula_anonymous": "A2B3C7",
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"spacegroup": 42
}
]
}