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{
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"results": [
{
"id": "jvasp-42732",
"created_at": "2022-09-04T14:37:30.010166Z",
"updated_at": "2022-09-04T14:37:30.010186Z",
"structure_string": "Li2 V2 O2 F8\n1.0\n0.000000 4.078577 -0.000970\n9.511135 0.000000 0.000000\n0.000000 -2.040056 -4.740477\nLi V O F\n2 2 2 8\ndirect\n0.745111 0.508791 0.988215 Li\n0.254889 0.008792 0.011785 Li\n0.848914 0.258738 0.499266 V\n0.151086 0.758738 0.500734 V\n0.757007 0.758719 0.500813 O\n0.242993 0.258720 0.499187 O\n0.627737 0.123161 0.236961 F\n0.624130 0.390054 0.226326 F\n0.896923 0.127423 0.772188 F\n0.890087 0.394347 0.761525 F\n0.109913 0.894346 0.238475 F\n0.103077 0.627423 0.227813 F\n0.375871 0.890054 0.773675 F\n0.372263 0.623161 0.763039 F\n",
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{
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"created_at": "2022-09-04T14:36:59.179077Z",
"updated_at": "2022-09-04T14:36:59.179086Z",
"structure_string": "Li4 Cu4 Te4 O16\n1.0\n6.147920 0.000000 0.000000\n0.000000 6.147920 -0.000000\n-0.000000 0.000000 8.630531\nLi Cu Te O\n4 4 4 16\ndirect\n0.000000 0.206175 0.000000 Li\n0.000000 0.793825 0.500000 Li\n0.206175 0.000000 0.250000 Li\n0.793825 0.000000 0.750000 Li\n0.248741 0.248741 0.625000 Cu\n0.248741 0.751259 0.875000 Cu\n0.751259 0.248741 0.375000 Cu\n0.751259 0.751259 0.125000 Cu\n0.776861 0.500000 0.750000 Te\n0.500000 0.776861 0.500000 Te\n0.500000 0.223139 0.000000 Te\n0.223139 0.500000 0.250000 Te\n0.736660 0.978346 0.502585 O\n0.736660 0.021654 0.997415 O\n0.733702 0.482777 0.984079 O\n0.733702 0.517223 0.515920 O\n0.517223 0.733702 0.734079 O\n0.517223 0.266298 0.765920 O\n0.482777 0.733702 0.265920 O\n0.021654 0.736660 0.252585 O\n0.266298 0.517223 0.484079 O\n0.266298 0.482777 0.015920 O\n0.263340 0.978346 0.497415 O\n0.263340 0.021654 0.002585 O\n0.978346 0.263340 0.752585 O\n0.021654 0.263340 0.247415 O\n0.482777 0.266298 0.234080 O\n0.978346 0.736660 0.747415 O\n",
"nsites": 28,
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"elements": [
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],
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"density_atomic": 0.08583493830388424,
"volume": 326.2074925815253,
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"formula_full": "Li4 Cu4 Te4 O16",
"formula_reduced": "LiCuTeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 95
},
{
"id": "jvasp-11129",
"created_at": "2022-09-04T14:36:49.042566Z",
"updated_at": "2022-09-04T14:36:49.042599Z",
"structure_string": "K2 Pr2 Si2 Se8\n1.0\n0.000000 6.818563 0.001438\n6.997282 0.000000 0.000000\n0.000000 -2.753278 -8.476168\nK Pr Si Se\n2 2 2 8\ndirect\n0.766531 0.294274 0.065510 K\n0.233469 0.794274 0.934490 K\n0.729412 0.302787 0.552285 Pr\n0.270588 0.802787 0.447716 Pr\n0.714370 0.773456 0.312932 Si\n0.285630 0.273456 0.687068 Si\n0.527396 0.033359 0.737083 Se\n0.089219 0.271487 0.850337 Se\n0.910780 0.771487 0.149663 Se\n0.487548 0.542654 0.723367 Se\n0.512451 0.042654 0.276633 Se\n0.091533 0.229972 0.428020 Se\n0.908466 0.729972 0.571981 Se\n0.472603 0.533359 0.262918 Se\n",
"nsites": 14,
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"elements": [
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"Si",
"Se"
],
"chemical_system": "K-Pr-Se-Si",
"density": 4.302902676732136,
"density_atomic": 0.03462071216257699,
"volume": 404.38220722487614,
"volume_molar": 17.394618376769234,
"formula_full": "K2 Pr2 Si2 Se8",
"formula_reduced": "KPrSiSe4",
"formula_anonymous": "ABCD4",
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"spacegroup": 4
},
{
"id": "jvasp-101463",
"created_at": "2022-09-04T14:36:48.414970Z",
"updated_at": "2022-09-04T14:36:48.414987Z",
"structure_string": "Ga1 Cu1 Ge1 Se4\n1.0\n5.040406 0.009006 -4.407726\n-1.032864 4.933454 -4.407726\n-0.007303 -0.009006 6.695796\nGa Cu Ge Se\n1 1 1 4\ndirect\n0.500001 0.500000 -0.000000 Ga\n0.250001 0.749999 0.500000 Cu\n0.750001 0.250000 0.500000 Ge\n0.112955 0.115324 0.462774 Se\n0.652552 0.650181 0.537227 Se\n0.349820 0.887045 0.002369 Se\n0.884677 0.347449 0.997631 Se\n",
"nsites": 7,
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"elements": [
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],
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"density": 5.2140193332121,
"density_atomic": 0.042126943899405536,
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"formula_full": "Ga1 Cu1 Ge1 Se4",
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"formula_anonymous": "ABCD4",
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},
{
"id": "jvasp-47472",
"created_at": "2022-09-04T14:36:58.893613Z",
"updated_at": "2022-09-04T14:36:58.893641Z",
"structure_string": "Li2 Cr2 P2 O8\n1.0\n2.768720 4.040787 0.000000\n-2.768720 4.040787 0.000000\n0.000000 -0.000000 6.408696\nLi Cr P O\n2 2 2 8\ndirect\n0.500000 0.500000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.207950 0.207950 0.250000 Cr\n0.792051 0.792051 0.750000 Cr\n0.144603 0.144603 0.750000 P\n0.855397 0.855397 0.250000 P\n0.196866 0.740894 0.250000 O\n0.259107 0.803134 0.750000 O\n0.743704 0.743704 0.054623 O\n0.256297 0.256297 0.554624 O\n0.256297 0.256297 0.945377 O\n0.743704 0.743704 0.445377 O\n0.740894 0.196866 0.250000 O\n0.803134 0.259107 0.750000 O\n",
"nsites": 14,
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"elements": [
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],
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"density_atomic": 0.09763001876250843,
"volume": 143.3985179707477,
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"formula_full": "Li2 Cr2 P2 O8",
"formula_reduced": "LiCrPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-48139",
"created_at": "2022-09-04T14:36:56.067166Z",
"updated_at": "2022-09-04T14:36:56.067188Z",
"structure_string": "Li4 Ni4 C4 O16\n1.0\n0.000000 3.057665 0.009619\n9.164823 0.000000 0.000000\n0.000000 -2.647047 -9.044237\nLi Ni C O\n4 4 4 16\ndirect\n0.408082 0.602113 0.184367 Li\n0.591919 0.102113 0.315633 Li\n0.408082 0.897887 0.684368 Li\n0.591918 0.397887 0.815633 Li\n0.782887 0.881129 0.059559 Ni\n0.217114 0.381130 0.440441 Ni\n0.782887 0.618870 0.559560 Ni\n0.217114 0.118870 0.940441 Ni\n0.065847 0.661128 0.866302 C\n0.934154 0.161128 0.633699 C\n0.065847 0.838872 0.366302 C\n0.934154 0.338872 0.133698 C\n0.147396 0.527351 0.869352 O\n0.096606 0.233208 0.757775 O\n0.903395 0.733208 0.742225 O\n0.852605 0.027351 0.630648 O\n0.372617 0.493231 0.610671 O\n0.844289 0.234786 0.507369 O\n0.155712 0.765213 0.492631 O\n0.372617 0.006769 0.110670 O\n0.147396 0.972649 0.369352 O\n0.096606 0.266792 0.257775 O\n0.903395 0.766792 0.242225 O\n0.852605 0.472649 0.130648 O\n0.627384 0.993230 0.889330 O\n0.844289 0.265213 0.007369 O\n0.627384 0.506769 0.389330 O\n0.155712 0.734786 0.992631 O\n",
"nsites": 28,
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"elements": [
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],
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"density": 3.7155012955404962,
"density_atomic": 0.11057887390178067,
"volume": 253.2129240606158,
"volume_molar": 5.446013824800783,
"formula_full": "Li4 Ni4 C4 O16",
"formula_reduced": "LiNiCO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 14
},
{
"id": "jvasp-104980",
"created_at": "2022-09-04T14:36:58.976934Z",
"updated_at": "2022-09-04T14:36:58.976946Z",
"structure_string": "Hf1 Cr1 Cu1 S4\n1.0\n6.106691 0.025076 2.876719\n5.083413 3.383965 2.876719\n-0.000762 -0.000232 5.926536\nHf Cr Cu S\n1 1 1 4\ndirect\n0.245570 0.245572 0.745369 Hf\n0.756453 0.756458 0.262227 Cr\n0.498422 0.498425 0.480596 Cu\n0.375569 0.375571 0.277831 S\n0.619612 0.619616 0.701714 S\n0.871380 0.871385 0.812987 S\n0.132983 0.132984 0.219279 S\n",
"nsites": 7,
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],
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"density": 5.760867264557247,
"density_atomic": 0.05750741608753819,
"volume": 121.72343110225212,
"volume_molar": 10.471937655541776,
"formula_full": "Hf1 Cr1 Cu1 S4",
"formula_reduced": "HfCrCuS4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.710754407142858,
"spacegroup": 8
},
{
"id": "jvasp-50078",
"created_at": "2022-09-04T14:36:45.799458Z",
"updated_at": "2022-09-04T14:36:45.799477Z",
"structure_string": "Li2 Cu2 P2 O8\n1.0\n4.897172 -0.071606 -0.000000\n1.803202 4.553666 -0.000000\n0.000000 0.000000 6.190348\nLi Cu P O\n2 2 2 8\ndirect\n0.327105 0.327106 0.750000 Li\n0.672894 0.672894 0.250000 Li\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.349257 0.349257 0.250000 P\n0.650742 0.650743 0.750000 P\n0.242236 0.242237 0.044014 O\n0.242236 0.242237 0.455986 O\n0.245181 0.691658 0.250000 O\n0.308342 0.754819 0.750000 O\n0.691657 0.245181 0.250000 O\n0.754818 0.308342 0.750000 O\n0.757763 0.757763 0.955987 O\n0.757763 0.757763 0.544014 O\n",
"nsites": 14,
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],
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"density_atomic": 0.10083216153490443,
"volume": 138.844588739216,
"volume_molar": 5.97244040822764,
"formula_full": "Li2 Cu2 P2 O8",
"formula_reduced": "LiCuPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 63
},
{
"id": "jvasp-47526",
"created_at": "2022-09-04T14:37:03.721229Z",
"updated_at": "2022-09-04T14:37:03.721248Z",
"structure_string": "Li2 Mn2 P2 O8\n1.0\n4.938260 -0.007685 0.001638\n-2.462153 4.899450 -0.024315\n-0.004103 -1.684531 6.371581\nLi Mn P O\n2 2 2 8\ndirect\n0.062594 0.001213 0.498648 Li\n0.031627 0.001347 -0.001438 Li\n0.355588 0.710903 0.273477 Mn\n0.646082 0.291888 0.723436 Mn\n0.316984 0.650596 0.769878 P\n0.667697 0.352154 0.227031 P\n0.748688 0.668983 0.327089 O\n0.305344 0.835275 0.623329 O\n0.211494 0.732745 0.983474 O\n0.647053 0.690539 0.792443 O\n0.957834 0.312253 0.204434 O\n0.480061 0.270024 0.013444 O\n0.471361 0.167471 0.373593 O\n0.081104 0.333769 0.669817 O\n",
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"formula_full": "Li2 Mn2 P2 O8",
"formula_reduced": "LiMnPO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 5
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{
"id": "jvasp-106783",
"created_at": "2022-09-04T14:36:48.564899Z",
"updated_at": "2022-09-04T14:36:48.564915Z",
"structure_string": "Lu1 Ga1 Co1 O4\n1.0\n3.339729 0.008249 7.985831\n1.609290 2.926439 7.985831\n0.013911 0.008249 8.656044\nLu Ga Co O\n1 1 1 4\ndirect\n0.998906 0.998908 0.998905 Lu\n0.213706 0.213707 0.213706 Ga\n0.783551 0.783553 0.783551 Co\n0.705767 0.705768 0.705766 O\n0.290083 0.290083 0.290083 O\n0.878248 0.878249 0.878247 O\n0.136136 0.136136 0.136136 O\n",
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],
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"volume": 84.04687376356449,
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"formula_full": "Lu1 Ga1 Co1 O4",
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"formula_anonymous": "ABCD4",
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"spacegroup": 160
},
{
"id": "jvasp-50487",
"created_at": "2022-09-04T14:36:47.943661Z",
"updated_at": "2022-09-04T14:36:47.943682Z",
"structure_string": "Li2 Te2 H2 O8\n1.0\n0.000000 4.577285 -0.504510\n6.065982 0.000000 0.000000\n0.000000 -0.378444 -4.967174\nLi Te H O\n2 2 2 8\ndirect\n0.539994 0.250001 0.472612 Li\n0.539994 0.749999 0.472612 Li\n0.001240 0.500000 0.991797 Te\n0.001238 0.000000 0.991798 Te\n0.069127 0.000000 0.515257 H\n0.069134 0.500000 0.515266 H\n0.232828 0.000000 0.649404 O\n0.232840 0.500000 0.649409 O\n0.246351 0.250001 0.118762 O\n0.246351 0.749998 0.118762 O\n0.777508 0.750002 0.835124 O\n0.777508 0.249997 0.835124 O\n0.787147 0.000000 0.317934 O\n0.787153 0.500000 0.317935 O\n",
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"elements": [
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],
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"density_atomic": 0.10066483743089429,
"volume": 139.07537485083512,
"volume_molar": 5.982367740010665,
"formula_full": "Li2 Te2 H2 O8",
"formula_reduced": "LiTeHO4",
"formula_anonymous": "ABCD4",
"energy_above_hull": 2.07056310952381,
"spacegroup": 6
},
{
"id": "jvasp-43046",
"created_at": "2022-09-04T14:36:56.565735Z",
"updated_at": "2022-09-04T14:36:56.565756Z",
"structure_string": "Li4 Cr4 Sn4 O16\n1.0\n6.052721 -0.000000 0.000000\n-0.000000 6.052721 0.000000\n-0.000000 0.000000 8.458378\nLi Cr Sn O\n4 4 4 16\ndirect\n0.000000 0.235150 0.000000 Li\n0.000000 0.764850 0.500000 Li\n0.235150 0.000000 0.250000 Li\n0.764850 0.000000 0.750000 Li\n0.243789 0.500000 0.250000 Cr\n0.500000 0.243789 0.000000 Cr\n0.500000 0.756211 0.500000 Cr\n0.756211 0.500000 0.750000 Cr\n0.748883 0.748883 0.125000 Sn\n0.748883 0.251117 0.375000 Sn\n0.251117 0.748883 0.875000 Sn\n0.251117 0.251117 0.625000 Sn\n0.737141 0.974407 0.498944 O\n0.737141 0.025593 0.001056 O\n0.736640 0.479350 0.984776 O\n0.736640 0.520650 0.515224 O\n0.520650 0.736640 0.734776 O\n0.520650 0.263360 0.765224 O\n0.479350 0.736640 0.265224 O\n0.025593 0.737141 0.248944 O\n0.263360 0.520650 0.484776 O\n0.263360 0.479350 0.015224 O\n0.262859 0.974407 0.501056 O\n0.262859 0.025593 0.998944 O\n0.974407 0.262859 0.748944 O\n0.025593 0.262859 0.251056 O\n0.479350 0.263360 0.234776 O\n0.974407 0.737141 0.751056 O\n",
"nsites": 28,
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],
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"volume": 309.8763278525956,
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"formula_full": "Li4 Cr4 Sn4 O16",
"formula_reduced": "LiCrSnO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 95
}
]
}