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{
"count": 55712,
"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=-density_atomic&page=147",
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"results": [
{
"id": "jvasp-48966",
"created_at": "2022-09-04T14:36:08.881895Z",
"updated_at": "2022-09-04T14:36:08.881916Z",
"structure_string": "Li4 Mn2 O4 F2\n1.0\n2.546264 4.394344 0.044857\n-2.546264 4.394344 -0.044857\n-1.870071 0.000000 4.735786\nLi Mn O F\n4 2 4 2\ndirect\n0.253217 0.241323 0.754331 Li\n0.567625 0.605352 0.767083 Li\n0.394647 0.432375 0.267082 Li\n0.758675 0.746782 0.254331 Li\n0.924597 0.875549 0.750169 Mn\n0.124450 0.075402 0.250168 Mn\n0.154408 0.711348 0.496649 O\n0.288652 0.845590 0.996650 O\n0.007097 0.473800 0.007696 O\n0.526200 0.992902 0.507697 O\n0.659202 0.158773 0.974074 F\n0.841226 0.340797 0.474073 F\n",
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],
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"formula_anonymous": "ABC2D2",
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{
"id": "jvasp-112154",
"created_at": "2022-09-04T14:38:41.800187Z",
"updated_at": "2022-09-04T14:38:41.800222Z",
"structure_string": "Hf1 H4 C4 O4\n1.0\n3.740164 0.135728 0.017535\n1.022045 4.311921 1.201079\n0.021368 -0.005547 7.229526\nHf H C O\n1 4 4 4\ndirect\n0.057330 0.740383 0.359850 Hf\n0.184529 0.975198 0.854739 H\n0.639271 0.948146 0.779260 H\n0.691911 0.393960 0.765539 H\n0.242863 0.426518 0.843147 H\n0.241016 0.980391 0.559876 C\n0.391239 0.865487 0.768116 C\n0.632466 0.403228 0.058101 C\n0.489484 0.512386 0.850409 C\n0.140229 0.307322 0.506037 O\n0.517704 0.867835 0.433337 O\n0.876785 0.139863 0.113962 O\n0.515911 0.575059 0.171544 O\n",
"nsites": 13,
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"elements": [
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"O"
],
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"density": 4.23064230459931,
"density_atomic": 0.11244071714440858,
"volume": 115.61648066779927,
"volume_molar": 5.355836313517738,
"formula_full": "Hf1 H4 C4 O4",
"formula_reduced": "HfH4(CO)4",
"formula_anonymous": "AB4C4D4",
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},
{
"id": "jvasp-112014",
"created_at": "2022-09-04T14:38:42.708621Z",
"updated_at": "2022-09-04T14:38:42.708643Z",
"structure_string": "Zn1 H6 C5 O4\n1.0\n4.400509 0.021239 0.531141\n2.052486 4.374434 0.467124\n0.127107 0.108510 7.429993\nZn H C O\n1 6 5 4\ndirect\n0.024048 -0.001278 0.258615 Zn\n0.576095 0.283490 0.577711 H\n0.872132 0.262060 0.718364 H\n0.208417 0.820083 0.650335 H\n0.007398 0.730738 0.953392 H\n0.510631 0.833761 0.776406 H\n0.231820 0.350889 0.879423 H\n0.872753 0.522237 0.470165 C\n0.682623 0.422420 0.629134 C\n0.409647 0.680957 0.737163 C\n0.257012 0.555887 0.909217 C\n0.485491 0.471677 0.059647 C\n0.082780 0.325537 0.361162 O\n0.825267 0.802370 0.456284 O\n0.454192 0.671815 0.166970 O\n0.723003 0.199892 0.063968 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
"Zn",
"H",
"C",
"O"
],
"chemical_system": "C-H-O-Zn",
"density": 2.2813921745471224,
"density_atomic": 0.11243638586284609,
"volume": 142.30268855775364,
"volume_molar": 5.356042631382712,
"formula_full": "Zn1 H6 C5 O4",
"formula_reduced": "ZnH6C5O4",
"formula_anonymous": "AB4C5D6",
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"spacegroup": 1
},
{
"id": "jvasp-116500",
"created_at": "2022-09-04T14:38:41.892349Z",
"updated_at": "2022-09-04T14:38:41.892376Z",
"structure_string": "Li3 Mn2 Co1 O6\n1.0\n4.528735 -0.007413 2.184483\n3.647866 2.683759 2.184483\n0.057758 0.018905 8.792746\nLi Mn Co O\n3 2 1 6\ndirect\n0.331849 0.331852 0.848544 Li\n-0.000001 0.000001 0.500000 Li\n0.668149 0.668151 0.151456 Li\n0.672535 0.672539 0.680818 Mn\n0.327462 0.327464 0.319182 Mn\n0.000000 0.000000 0.000000 Co\n0.347437 0.347438 0.066851 O\n0.016671 0.016673 0.765957 O\n0.674009 0.674012 0.403980 O\n0.325989 0.325991 0.596020 O\n0.983326 0.983330 0.234043 O\n0.652561 0.652565 0.933148 O\n",
"nsites": 12,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.443935843303184,
"density_atomic": 0.11243411572347974,
"volume": 106.72917132654628,
"volume_molar": 5.356150774388481,
"formula_full": "Li3 Mn2 Co1 O6",
"formula_reduced": "Li3Mn2CoO6",
"formula_anonymous": "AB2C3D6",
"energy_above_hull": 2.7208096985632184,
"spacegroup": 12
},
{
"id": "jvasp-63267",
"created_at": "2022-09-04T14:36:01.095498Z",
"updated_at": "2022-09-04T14:36:01.095531Z",
"structure_string": "B2 Mo1\n1.0\n1.510468 -2.616207 0.000000\n1.510515 2.616234 0.000000\n0.000000 0.000000 3.376125\nB Mo\n2 1\ndirect\n0.666662 0.333322 0.500001 B\n0.333341 0.666679 0.500001 B\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 3,
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"elements": [
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],
"chemical_system": "B-Mo",
"density": 7.3160206008138475,
"density_atomic": 0.11242945648182141,
"volume": 26.683398585005758,
"volume_molar": 5.356372741136317,
"formula_full": "B2 Mo1",
"formula_reduced": "B2Mo",
"formula_anonymous": "AB2",
"energy_above_hull": 4.338030355555556,
"spacegroup": 191
},
{
"id": "jvasp-63394",
"created_at": "2022-09-04T14:35:44.420810Z",
"updated_at": "2022-09-04T14:35:44.420835Z",
"structure_string": "B2 Mo1\n1.0\n1.510456 -2.616300 0.000000\n1.510456 2.616300 0.000000\n0.000000 0.000000 3.376112\nB Mo\n2 1\ndirect\n0.333337 0.666666 0.500000 B\n0.666666 0.333337 0.500000 B\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 3,
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"elements": [
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"density": 7.315998405286583,
"density_atomic": 0.11242911539050926,
"volume": 26.683479538016947,
"volume_molar": 5.356388991483927,
"formula_full": "B2 Mo1",
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"formula_anonymous": "AB2",
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"spacegroup": 191
},
{
"id": "jvasp-33032",
"created_at": "2022-09-04T14:37:31.397176Z",
"updated_at": "2022-09-04T14:37:31.397201Z",
"structure_string": "B4 H12\n1.0\n4.232304 -0.055793 0.000000\n-1.505002 5.413740 0.000000\n0.000000 0.000000 6.233960\nB H\n4 12\ndirect\n0.501812 0.648617 0.456539 B\n0.998188 0.851384 0.956539 B\n0.498188 0.351384 0.543461 B\n0.001812 0.148616 0.043461 B\n0.282929 0.672962 0.345247 H\n0.217071 0.827038 0.845247 H\n0.717070 0.327038 0.654753 H\n0.782929 0.172963 0.154753 H\n0.723099 0.823305 0.508650 H\n0.776901 0.676696 0.008650 H\n0.276901 0.176696 0.491350 H\n0.223099 0.323305 -0.008650 H\n0.625667 0.479007 0.370743 H\n0.874332 0.020994 0.870743 H\n0.374333 0.520994 0.629257 H\n0.125668 0.979006 0.129257 H\n",
"nsites": 16,
"nelements": 2,
"elements": [
"B",
"H"
],
"chemical_system": "B-H",
"density": 0.645711972096186,
"density_atomic": 0.11242844902136004,
"volume": 142.3127343592563,
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"formula_full": "B4 H12",
"formula_reduced": "BH3",
"formula_anonymous": "AB3",
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"spacegroup": 14
},
{
"id": "jvasp-4316",
"created_at": "2022-09-04T14:37:07.199517Z",
"updated_at": "2022-09-04T14:37:07.199534Z",
"structure_string": "B2 Mo1\n1.0\n1.510483 -2.616234 0.000000\n1.510483 2.616234 0.000000\n0.000000 0.000000 3.376157\nB Mo\n2 1\ndirect\n0.333332 0.666666 0.500000 B\n0.666666 0.333332 0.500000 B\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 3,
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"elements": [
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],
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"density": 7.315954675451557,
"density_atomic": 0.11242844336922168,
"volume": 26.683639033832584,
"volume_molar": 5.356421008359007,
"formula_full": "B2 Mo1",
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"formula_anonymous": "AB2",
"energy_above_hull": 4.338040355555556,
"spacegroup": 191
},
{
"id": "jvasp-19919",
"created_at": "2022-09-04T14:37:01.028831Z",
"updated_at": "2022-09-04T14:37:01.028857Z",
"structure_string": "B2 Mo1\n1.0\n1.510483 -2.616234 -0.000000\n1.510483 2.616234 0.000000\n-0.000000 0.000000 3.376157\nB Mo\n2 1\ndirect\n0.333332 0.666666 0.500000 B\n0.666666 0.333332 0.500000 B\n0.000000 0.000000 0.000000 Mo\n",
"nsites": 3,
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"elements": [
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"density": 7.315954675451557,
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"volume": 26.683639033832584,
"volume_molar": 5.356421008359007,
"formula_full": "B2 Mo1",
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"energy_above_hull": 4.338040355555556,
"spacegroup": 191
},
{
"id": "jvasp-102776",
"created_at": "2022-09-04T14:36:51.514232Z",
"updated_at": "2022-09-04T14:36:51.514250Z",
"structure_string": "Cr6 C3 N1\n1.0\n4.815312 0.004652 0.103602\n4.001284 2.678988 0.103602\n0.070834 0.021561 6.906578\nCr C N\n6 3 1\ndirect\n0.598187 0.598188 0.241202 Cr\n0.401811 0.401811 0.758797 Cr\n0.858987 0.858988 0.437723 Cr\n0.141011 0.141011 0.562277 Cr\n0.851784 0.851785 0.080315 Cr\n0.148214 0.148215 0.919685 Cr\n0.499999 0.500000 0.500000 C\n0.247155 0.247155 0.261925 C\n0.752843 0.752845 0.738074 C\n0.499999 0.500000 -0.000000 N\n",
"nsites": 10,
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"elements": [
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],
"chemical_system": "C-Cr-N",
"density": 6.758492266005466,
"density_atomic": 0.11242779109762052,
"volume": 88.94597948043867,
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"formula_full": "Cr6 C3 N1",
"formula_reduced": "Cr6C3N",
"formula_anonymous": "AB3C6",
"energy_above_hull": 6.202997765,
"spacegroup": 12
},
{
"id": "jvasp-112909",
"created_at": "2022-09-04T14:38:43.065565Z",
"updated_at": "2022-09-04T14:38:43.065591Z",
"structure_string": "Li4 Mn3 Co1 O8\n1.0\n4.842628 0.035868 1.109265\n-0.085750 5.592185 2.192526\n-0.023895 0.043129 5.266613\nLi Mn Co O\n4 3 1 8\ndirect\n0.253210 0.889547 0.515208 Li\n0.746791 0.110454 0.484791 Li\n0.251201 0.373316 0.507164 Li\n0.748801 0.626685 0.492835 Li\n-0.000000 0.499999 0.000001 Mn\n0.499203 0.246481 -0.000658 Mn\n0.500796 0.753523 0.000655 Mn\n-0.000000 0.000001 -0.000001 Co\n0.122559 0.679083 0.204156 O\n0.877442 0.320918 0.795842 O\n0.630556 0.954470 0.237046 O\n0.369447 0.045528 0.762956 O\n0.133401 0.203175 0.233934 O\n0.866601 0.796828 0.766064 O\n0.640939 0.458254 0.240445 O\n0.359064 0.541748 0.759554 O\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Co-Li-Mn-O",
"density": 4.427791845644205,
"density_atomic": 0.11241876975203301,
"volume": 142.32498750245978,
"volume_molar": 5.356881927531585,
"formula_full": "Li4 Mn3 Co1 O8",
"formula_reduced": "Li4Mn3CoO8",
"formula_anonymous": "AB3C4D8",
"energy_above_hull": 2.84812566400862,
"spacegroup": 2
},
{
"id": "jvasp-112173",
"created_at": "2022-09-04T14:38:43.454420Z",
"updated_at": "2022-09-04T14:38:43.454446Z",
"structure_string": "Cd1 H6 C5 O4\n1.0\n3.773974 0.128184 0.035178\n1.338979 4.250147 1.292811\n-0.303895 0.222087 9.038035\nCd H C O\n1 6 5 4\ndirect\n0.035000 0.548941 0.213347 Cd\n0.407147 0.389014 0.577814 H\n0.803504 0.484155 0.611424 H\n0.046988 0.878537 0.682446 H\n0.015720 0.538773 0.910105 H\n0.492257 0.810086 0.774382 H\n0.203306 0.249172 0.814603 H\n0.381074 0.847784 0.435894 C\n0.493823 0.584784 0.592670 C\n0.325407 0.693006 0.728336 C\n0.263753 0.423367 0.861333 C\n0.576728 0.239057 0.996417 C\n0.453183 0.768201 0.311725 O\n0.210909 0.134114 0.433432 O\n0.590817 0.360808 0.106891 O\n0.806868 0.970814 -0.003524 O\n",
"nsites": 16,
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"elements": [
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"formula_full": "Cd1 H6 C5 O4",
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"formula_anonymous": "AB4C5D6",
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"spacegroup": 1
}
]
}