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{
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"results": [
{
"id": "jvasp-25585",
"created_at": "2022-09-04T14:38:27.415062Z",
"updated_at": "2022-09-04T14:38:27.415074Z",
"structure_string": "Ca2 Mg5 Si8 O22 F2\n1.0\n5.272691 0.014526 0.640163\n1.945797 8.438209 4.707356\n0.017768 -0.002750 10.316402\nCa Mg Si O F\n2 5 8 22 2\ndirect\n0.500000 0.277189 0.445624 Ca\n0.500000 0.722812 0.554376 Ca\n0.500000 0.088279 0.823444 Mg\n0.000000 0.000000 0.000000 Mg\n0.500000 0.911722 0.176556 Mg\n0.000001 0.824314 0.351371 Mg\n0.000000 0.175686 0.648629 Mg\n0.701228 0.367792 0.832504 Si\n0.805765 0.881513 0.657110 Si\n0.298773 0.799704 0.832504 Si\n0.805765 0.538623 0.342890 Si\n0.298772 0.632209 0.167496 Si\n0.194236 0.461378 0.657110 Si\n0.701228 0.200297 0.167496 Si\n0.194235 0.118488 0.342890 Si\n0.209602 0.114914 0.499308 O\n0.591249 0.533842 0.238376 O\n0.104844 0.787267 0.726924 O\n0.209602 0.614222 0.500692 O\n0.291693 0.656418 0.000000 O\n0.895157 0.212733 0.273075 O\n0.725139 0.051183 0.660964 O\n0.790399 0.385779 0.499307 O\n0.725140 0.712148 0.339035 O\n0.218771 0.971364 0.831188 O\n0.895157 0.485809 0.726924 O\n0.274861 0.287852 0.660965 O\n0.790399 0.885086 0.500692 O\n0.781230 0.028637 0.168812 O\n0.408752 0.466159 0.761624 O\n0.708308 0.343583 -0.000000 O\n0.274861 0.948817 0.339035 O\n0.408751 0.227783 0.238376 O\n0.591249 0.772218 0.761624 O\n0.218771 0.802551 0.168812 O\n0.104843 0.514191 0.273076 O\n0.781230 0.197449 0.831187 O\n0.712893 0.896989 -0.000000 F\n0.287107 0.103011 -0.000000 F\n",
"nsites": 39,
"nelements": 5,
"elements": [
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],
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"volume": 458.6765425217119,
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"formula_full": "Ca2 Mg5 Si8 O22 F2",
"formula_reduced": "Ca2Mg5Si8(O11F)2",
"formula_anonymous": "A2B2C5D8E22",
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"spacegroup": 12
},
{
"id": "jvasp-90599",
"created_at": "2022-09-04T14:36:06.145966Z",
"updated_at": "2022-09-04T14:36:06.145986Z",
"structure_string": "Ca2 Mg6\n1.0\n5.266375 0.000000 0.000000\n-0.000000 5.266375 0.000000\n-0.000000 0.000000 7.441391\nCa Mg\n2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.250000 Mg\n0.000000 0.500000 0.250000 Mg\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 0.750000 Mg\n0.500000 0.000000 0.750000 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.8182472818309134,
"density_atomic": 0.03876254660539023,
"volume": 206.38478894179613,
"volume_molar": 15.535978121629848,
"formula_full": "Ca2 Mg6",
"formula_reduced": "CaMg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.090308,
"spacegroup": 225
},
{
"id": "jvasp-91921",
"created_at": "2022-09-04T14:36:12.361588Z",
"updated_at": "2022-09-04T14:36:12.361610Z",
"structure_string": "Ca2 Mg6\n1.0\n6.827770 0.000000 0.000000\n-3.413884 5.913022 -0.000000\n-0.000000 -0.000000 5.291694\nCa Mg\n2 6\ndirect\n0.333333 0.666667 0.250000 Ca\n0.666667 0.333333 0.749999 Ca\n0.840418 0.159582 0.250000 Mg\n0.840418 0.680836 0.250000 Mg\n0.319164 0.159582 0.250000 Mg\n0.680836 0.840418 0.749999 Mg\n0.159583 0.840418 0.749999 Mg\n0.159582 0.319164 0.749999 Mg\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Ca",
"Mg"
],
"chemical_system": "Ca-Mg",
"density": 1.7564974844448655,
"density_atomic": 0.0374461253336698,
"volume": 213.64026127442284,
"volume_molar": 16.08214656747189,
"formula_full": "Ca2 Mg6",
"formula_reduced": "CaMg3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.0898154999999999,
"spacegroup": 194
},
{
"id": "jvasp-12698",
"created_at": "2022-09-04T14:38:10.675141Z",
"updated_at": "2022-09-04T14:38:10.675162Z",
"structure_string": "Ca2 Mn1 P2 H4 O10\n1.0\n5.539257 0.002776 -0.012297\n-1.870724 5.473976 0.002277\n-1.440320 -0.503689 6.404792\nCa Mn P H O\n2 1 2 4 10\ndirect\n0.331552 0.600754 0.233166 Ca\n0.668450 0.399248 0.766834 Ca\n0.000000 0.000000 0.000000 Mn\n0.351278 0.753173 0.766556 P\n0.648723 0.246828 0.233444 P\n0.808950 0.065918 0.562961 H\n0.191052 0.934084 0.437039 H\n0.084395 0.280503 0.658056 H\n0.915607 0.719498 0.341944 H\n0.697521 0.459298 0.400523 O\n0.383940 0.998244 0.669684 O\n0.616062 0.001757 0.330316 O\n0.121010 0.692058 0.881016 O\n0.932925 0.154516 0.698770 O\n0.604104 0.754605 0.931522 O\n0.395898 0.245396 0.068478 O\n0.302480 0.540703 0.599477 O\n0.878991 0.307943 0.118984 O\n0.067077 0.845485 0.301230 O\n",
"nsites": 19,
"nelements": 5,
"elements": [
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"Mn",
"P",
"H",
"O"
],
"chemical_system": "Ca-H-Mn-O-P",
"density": 3.088389317251133,
"density_atomic": 0.09786972133811776,
"volume": 194.1356298988458,
"volume_molar": 6.153221525169021,
"formula_full": "Ca2 Mn1 P2 H4 O10",
"formula_reduced": "Ca2MnP2(H2O5)2",
"formula_anonymous": "AB2C2D4E10",
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"spacegroup": 2
},
{
"id": "jvasp-85429",
"created_at": "2022-09-04T14:35:54.151871Z",
"updated_at": "2022-09-04T14:35:54.151900Z",
"structure_string": "Ca2 Mn2 Bi4\n1.0\n4.569187 -0.000000 -0.000000\n0.000000 4.569187 0.000000\n-0.000000 -0.000000 10.409102\nCa Mn Bi\n2 2 4\ndirect\n0.750000 0.750000 0.254145 Ca\n0.250000 0.250000 0.745855 Ca\n0.750000 0.250000 0.000000 Mn\n0.250000 0.750000 0.000000 Mn\n0.750000 0.750000 0.840675 Bi\n0.250000 0.750000 0.500000 Bi\n0.750000 0.250000 0.500000 Bi\n0.250000 0.250000 0.159325 Bi\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Mn",
"Bi"
],
"chemical_system": "Bi-Ca-Mn",
"density": 7.839452373916274,
"density_atomic": 0.036812800541400514,
"volume": 217.31571307657015,
"volume_molar": 16.358822668835973,
"formula_full": "Ca2 Mn2 Bi4",
"formula_reduced": "CaMnBi2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.3418740653448276,
"spacegroup": 129
},
{
"id": "jvasp-25629",
"created_at": "2022-09-04T14:37:58.313637Z",
"updated_at": "2022-09-04T14:37:58.313666Z",
"structure_string": "Ca2 Mn2 F10\n1.0\n5.126684 0.000143 -2.004208\n-2.110107 5.044372 -0.633632\n-0.240700 0.012787 7.616441\nCa Mn F\n2 2 10\ndirect\n0.297301 0.547301 0.750000 Ca\n0.702698 0.452698 0.250000 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 -0.000000 0.500000 Mn\n0.320658 0.070658 0.250000 F\n0.679341 0.929342 0.750000 F\n0.579485 0.744217 0.381897 F\n0.862318 0.197588 0.118102 F\n0.753034 0.689432 0.026936 F\n0.162495 0.726098 0.473063 F\n0.246964 0.310568 0.973063 F\n0.837503 0.273901 0.526936 F\n0.137680 0.802411 0.881897 F\n0.420513 0.255782 0.618103 F\n",
"nsites": 14,
"nelements": 3,
"elements": [
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"Mn",
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],
"chemical_system": "Ca-F-Mn",
"density": 3.2421699223651324,
"density_atomic": 0.07193043537741232,
"volume": 194.63249355496458,
"volume_molar": 8.37217337612707,
"formula_full": "Ca2 Mn2 F10",
"formula_reduced": "CaMnF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 0.0738184391256155,
"spacegroup": 15
},
{
"id": "jvasp-10931",
"created_at": "2022-09-04T14:37:20.147058Z",
"updated_at": "2022-09-04T14:37:20.147087Z",
"structure_string": "Ca2 Mn2 F10\n1.0\n5.554740 0.018454 -0.025791\n-1.818123 5.251585 0.022890\n-2.753071 -2.001370 7.036071\nCa Mn F\n2 2 10\ndirect\n0.797742 0.544484 0.249685 Ca\n0.205796 0.452578 0.750050 Ca\n0.001777 0.998533 -0.000129 Mn\n0.501772 0.998526 0.499866 Mn\n0.838905 0.088055 0.751088 F\n0.164637 0.908979 0.248664 F\n0.371125 0.203719 0.615891 F\n0.084063 0.749421 0.880010 F\n0.658198 0.715061 0.971230 F\n0.246247 0.687316 0.530126 F\n0.345339 0.282012 0.028504 F\n0.757288 0.309726 0.469609 F\n0.919503 0.247658 0.119735 F\n0.632429 0.793330 0.383857 F\n",
"nsites": 14,
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],
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"density": 3.0741061204798643,
"density_atomic": 0.06820178983129246,
"volume": 205.2732052139854,
"volume_molar": 8.829886686107043,
"formula_full": "Ca2 Mn2 F10",
"formula_reduced": "CaMnF5",
"formula_anonymous": "ABC5",
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"spacegroup": 15
},
{
"id": "jvasp-17641",
"created_at": "2022-09-04T14:38:30.709860Z",
"updated_at": "2022-09-04T14:38:30.709892Z",
"structure_string": "Ca2 Mn2 Ge2\n1.0\n4.013169 0.000000 0.000000\n0.000000 4.013169 -0.000000\n0.000000 0.000000 7.418910\nCa Mn Ge\n2 2 2\ndirect\n0.000000 0.500000 0.332088 Ca\n0.500000 0.000000 0.667912 Ca\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.798241 Ge\n0.500000 0.000000 0.201759 Ge\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "Ca-Ge-Mn",
"density": 4.659972027665054,
"density_atomic": 0.0502153217880564,
"volume": 119.48544361269207,
"volume_molar": 11.992636003444577,
"formula_full": "Ca2 Mn2 Ge2",
"formula_reduced": "CaMnGe",
"formula_anonymous": "ABC",
"energy_above_hull": 1.240771203793103,
"spacegroup": 129
},
{
"id": "jvasp-93337",
"created_at": "2022-09-04T14:36:14.566314Z",
"updated_at": "2022-09-04T14:36:14.566339Z",
"structure_string": "Ca2 Mn2 Ge2\n1.0\n4.011075 -0.000000 0.000000\n-0.000000 4.011075 -0.000000\n-0.000000 -0.000000 7.429084\nCa Mn Ge\n2 2 2\ndirect\n0.000000 0.499999 0.332128 Ca\n0.499999 0.000000 0.667871 Ca\n0.499999 0.499999 0.000000 Mn\n0.000000 0.000000 0.000000 Mn\n0.000000 0.499999 0.798315 Ge\n0.499999 0.000000 0.201684 Ge\n",
"nsites": 6,
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"volume": 119.52447206134119,
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"formula_full": "Ca2 Mn2 Ge2",
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"spacegroup": 129
},
{
"id": "jvasp-45598",
"created_at": "2022-09-04T14:37:28.408443Z",
"updated_at": "2022-09-04T14:37:28.408462Z",
"structure_string": "Ca2 Mn2 Ge4 O12\n1.0\n5.386762 -0.116983 1.079899\n1.227478 6.737217 0.816889\n-0.135078 0.100172 6.894622\nCa Mn Ge O\n2 2 4 12\ndirect\n0.750000 0.307632 0.692368 Ca\n0.250000 0.692368 0.307632 Ca\n0.750000 0.907962 0.092039 Mn\n0.250000 0.092039 0.907961 Mn\n0.768720 0.384694 0.185817 Ge\n0.731280 0.814183 0.615306 Ge\n0.231280 0.615306 0.814183 Ge\n0.268720 0.185817 0.384694 Ge\n0.637927 0.984555 0.792997 O\n0.862073 0.207004 0.015446 O\n0.644829 0.626614 0.107051 O\n0.855171 0.892950 0.373387 O\n0.355171 0.373387 0.892949 O\n0.977280 0.605895 0.677352 O\n0.022719 0.394106 0.322648 O\n0.477280 0.677353 0.605894 O\n0.137927 0.792997 0.984554 O\n0.522719 0.322648 0.394106 O\n0.144829 0.107051 0.626613 O\n0.362073 0.015446 0.207003 O\n",
"nsites": 20,
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"elements": [
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],
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"volume": 251.89582063776052,
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"formula_full": "Ca2 Mn2 Ge4 O12",
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"spacegroup": 15
},
{
"id": "jvasp-27716",
"created_at": "2022-09-04T14:37:05.814452Z",
"updated_at": "2022-09-04T14:37:05.814471Z",
"structure_string": "Ca2 Mn2 Ge4 O12\n1.0\n5.386499 -0.117078 1.079736\n1.227191 6.736973 0.817275\n-0.135222 0.100626 6.894369\nCa Mn Ge O\n2 2 4 12\ndirect\n0.750000 0.307638 0.692363 Ca\n0.250000 0.692362 0.307637 Ca\n0.750000 0.907971 0.092029 Mn\n0.250000 0.092029 0.907972 Mn\n0.768711 0.384698 0.185810 Ge\n0.731289 0.814190 0.615302 Ge\n0.231289 0.615302 0.814190 Ge\n0.268711 0.185810 0.384698 Ge\n0.637917 0.984553 0.792985 O\n0.862083 0.207014 0.015447 O\n0.644799 0.626628 0.107028 O\n0.855202 0.892972 0.373372 O\n0.355202 0.373372 0.892972 O\n0.977276 0.605883 0.677357 O\n0.022725 0.394117 0.322643 O\n0.477275 0.677356 0.605883 O\n0.137917 0.792986 0.984553 O\n0.522725 0.322643 0.394117 O\n0.144799 0.107028 0.626628 O\n0.362083 0.015447 0.207015 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Ge-Mn-O",
"density": 4.434331057123814,
"density_atomic": 0.07940756983603245,
"volume": 251.8651564491611,
"volume_molar": 7.5838371233813495,
"formula_full": "Ca2 Mn2 Ge4 O12",
"formula_reduced": "CaMn(GeO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-107378",
"created_at": "2022-09-04T14:36:59.284583Z",
"updated_at": "2022-09-04T14:36:59.284598Z",
"structure_string": "Ca2 Mn2 N4\n1.0\n3.071179 -0.000024 0.000000\n-1.535611 2.659674 0.000000\n-0.000000 -0.000000 10.579677\nCa Mn N\n2 2 4\ndirect\n0.666718 0.333429 0.250000 Ca\n0.333303 0.666571 0.750000 Ca\n0.000010 -0.000000 0.500000 Mn\n0.000010 -0.000000 0.000000 Mn\n0.333365 0.666709 0.401752 N\n0.666659 0.333291 0.598249 N\n0.666659 0.333291 0.901752 N\n0.333365 0.666709 0.098248 N\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.728072979026073,
"density_atomic": 0.09257335433184222,
"volume": 86.41795533650941,
"volume_molar": 6.5052636403481605,
"formula_full": "Ca2 Mn2 N4",
"formula_reduced": "CaMnN2",
"formula_anonymous": "ABC2",
"energy_above_hull": 3.329378540344828,
"spacegroup": 194
}
]
}