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"next": "https://simmate.org/third-parties/JarvisStructure/?format=api&ordering=formula_reduced&page=899",
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{
"id": "jvasp-102854",
"created_at": "2022-09-04T14:36:45.526324Z",
"updated_at": "2022-09-04T14:36:45.526347Z",
"structure_string": "Ca1 Zn1\n1.0\n3.485788 -0.283580 2.596129\n1.144570 3.304707 2.596129\n-0.434631 -0.283580 4.324546\nCa Zn\n1 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Zn\n",
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"elements": [
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"volume": 56.992792696792385,
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"formula_full": "Ca1 Zn1",
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{
"id": "jvasp-94789",
"created_at": "2022-09-04T14:36:13.070443Z",
"updated_at": "2022-09-04T14:36:13.070477Z",
"structure_string": "Ca4 Zn4\n1.0\n6.714297 0.000000 0.000000\n0.000000 6.714297 -0.000000\n0.000000 -0.000000 6.714297\nCa Zn\n4 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Ca\n0.500000 0.000000 0.500000 Ca\n0.500000 0.500000 0.000000 Ca\n0.250000 0.250000 0.750000 Zn\n0.250000 0.750000 0.250000 Zn\n0.750000 0.250000 0.250000 Zn\n0.750000 0.750000 0.750000 Zn\n",
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"elements": [
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"density": 2.31476222516054,
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"volume": 302.6924884369679,
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"formula_full": "Ca4 Zn4",
"formula_reduced": "CaZn",
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"spacegroup": 216
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{
"id": "jvasp-19947",
"created_at": "2022-09-04T14:38:16.923417Z",
"updated_at": "2022-09-04T14:38:16.923434Z",
"structure_string": "Ca2 Zn4\n1.0\n4.185114 -0.000000 1.804985\n2.016199 5.261066 1.079542\n0.007657 -0.016628 5.736632\nCa Zn\n2 4\ndirect\n0.547072 0.702928 0.202927 Ca\n0.452928 0.297072 0.797071 Ca\n0.164494 0.278393 0.392620 Zn\n0.835506 0.721607 0.607379 Zn\n0.164494 0.892621 0.778392 Zn\n0.835505 0.107380 0.221606 Zn\n",
"nsites": 6,
"nelements": 2,
"elements": [
"Ca",
"Zn"
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"chemical_system": "Ca-Zn",
"density": 4.495445814576235,
"density_atomic": 0.047524004336590424,
"volume": 126.25198746942262,
"volume_molar": 12.67178732951032,
"formula_full": "Ca2 Zn4",
"formula_reduced": "CaZn2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.1968268181818181,
"spacegroup": 74
},
{
"id": "jvasp-88947",
"created_at": "2022-09-04T14:35:41.399646Z",
"updated_at": "2022-09-04T14:35:41.399673Z",
"structure_string": "Ca4 Zn8\n1.0\n5.587134 0.000000 0.000000\n-2.793568 4.838600 -0.000000\n-0.000000 -0.000000 8.848087\nCa Zn\n4 8\ndirect\n0.333332 0.666667 0.058431 Ca\n0.666666 0.333333 0.558432 Ca\n0.666666 0.333333 0.941569 Ca\n0.333332 0.666667 0.441569 Ca\n0.000000 0.000000 0.000000 Zn\n0.000000 0.000000 0.500000 Zn\n0.832503 0.665007 0.250000 Zn\n0.167496 0.832504 0.750000 Zn\n0.665007 0.832504 0.750000 Zn\n0.334992 0.167496 0.250000 Zn\n0.832503 0.167496 0.250000 Zn\n0.167496 0.334993 0.750000 Zn\n",
"nsites": 12,
"nelements": 2,
"elements": [
"Ca",
"Zn"
],
"chemical_system": "Ca-Zn",
"density": 4.745508916130786,
"density_atomic": 0.05016756860426917,
"volume": 239.19835730246695,
"volume_molar": 12.00405147696858,
"formula_full": "Ca4 Zn8",
"formula_reduced": "CaZn2",
"formula_anonymous": "AB2",
"energy_above_hull": 0.2090134848484848,
"spacegroup": 194
},
{
"id": "jvasp-51412",
"created_at": "2022-09-04T14:37:13.219170Z",
"updated_at": "2022-09-04T14:37:13.219199Z",
"structure_string": "Ca1 Zn2 P2 O2\n1.0\n4.491826 0.000313 -0.000003\n-2.245641 3.889566 -0.000000\n0.000381 0.000219 6.974195\nCa Zn P O\n1 2 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333367 0.666684 0.251798 Zn\n0.666634 0.333317 0.748203 Zn\n0.333330 0.666665 0.749102 P\n0.666671 0.333335 0.250899 P\n0.333263 0.666631 0.526388 O\n0.666739 0.333369 0.473613 O\n",
"nsites": 7,
"nelements": 4,
"elements": [
"Ca",
"Zn",
"P",
"O"
],
"chemical_system": "Ca-O-P-Zn",
"density": 3.6091161578137814,
"density_atomic": 0.057446346341301496,
"volume": 121.85283217859403,
"volume_molar": 10.483070105487867,
"formula_full": "Ca1 Zn2 P2 O2",
"formula_reduced": "CaZn2(PO)2",
"formula_anonymous": "AB2C2D2",
"energy_above_hull": 1.0491113171428572,
"spacegroup": 164
},
{
"id": "jvasp-94257",
"created_at": "2022-09-04T14:36:09.329511Z",
"updated_at": "2022-09-04T14:36:09.329536Z",
"structure_string": "Ca2 Zn6\n1.0\n6.457317 -0.000000 0.000000\n-3.228659 5.592200 -0.000000\n-0.000000 0.000000 4.434897\nCa Zn\n2 6\ndirect\n0.666667 0.333333 0.250000 Ca\n0.333333 0.666667 0.750001 Ca\n0.143739 0.287478 0.250000 Zn\n0.712522 0.856261 0.250000 Zn\n0.143739 0.856261 0.250000 Zn\n0.287478 0.143739 0.750001 Zn\n0.856261 0.143739 0.750001 Zn\n0.856261 0.712522 0.750001 Zn\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Zn"
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"chemical_system": "Ca-Zn",
"density": 4.900424065653691,
"density_atomic": 0.049954158426197305,
"volume": 160.1468276523819,
"volume_molar": 12.055334229876301,
"formula_full": "Ca2 Zn6",
"formula_reduced": "CaZn3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.127090909090909,
"spacegroup": 194
},
{
"id": "jvasp-92320",
"created_at": "2022-09-04T14:35:57.459242Z",
"updated_at": "2022-09-04T14:35:57.459269Z",
"structure_string": "Ca2 Zn6\n1.0\n4.738053 0.000000 0.000000\n-0.000000 4.738053 0.000000\n-0.000000 0.000000 6.691165\nCa Zn\n2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Ca\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.250000 Zn\n0.000000 0.500000 0.250000 Zn\n0.000000 0.000000 0.500000 Zn\n0.000000 0.500000 0.750001 Zn\n0.500000 0.000000 0.750001 Zn\n",
"nsites": 8,
"nelements": 2,
"elements": [
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"Zn"
],
"chemical_system": "Ca-Zn",
"density": 5.224568598151065,
"density_atomic": 0.0532584372217508,
"volume": 150.2109415394711,
"volume_molar": 11.307392920535326,
"formula_full": "Ca2 Zn6",
"formula_reduced": "CaZn3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.137643409090909,
"spacegroup": 225
},
{
"id": "jvasp-80533",
"created_at": "2022-09-04T14:37:14.685769Z",
"updated_at": "2022-09-04T14:37:14.685796Z",
"structure_string": "Ca1 Zn3\n1.0\n4.328115 -0.000000 0.000000\n-0.000000 4.328115 0.000000\n0.000000 -0.000000 4.328115\nCa Zn\n1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.499999 0.499999 0.000000 Zn\n0.499999 0.000000 0.499999 Zn\n0.000000 0.499999 0.499999 Zn\n",
"nsites": 4,
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"elements": [
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"Zn"
],
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"density": 4.839780144529162,
"density_atomic": 0.04933596375511299,
"volume": 81.07675812019494,
"volume_molar": 12.206391244107172,
"formula_full": "Ca1 Zn3",
"formula_reduced": "CaZn3",
"formula_anonymous": "AB3",
"energy_above_hull": 0.148968409090909,
"spacegroup": 221
},
{
"id": "jvasp-91944",
"created_at": "2022-09-04T14:35:57.025889Z",
"updated_at": "2022-09-04T14:35:57.025916Z",
"structure_string": "Ca1 Zn3 Se4\n1.0\n5.932553 -0.000000 -0.000000\n0.000000 5.932553 0.000000\n-0.000000 0.000000 5.932553\nCa Zn Se\n1 3 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.500000 Zn\n0.500000 0.500000 0.000000 Zn\n0.500000 0.000000 0.500000 Zn\n0.731520 0.731520 0.268479 Se\n0.731520 0.268479 0.731520 Se\n0.268479 0.731520 0.731520 Se\n0.268479 0.268479 0.268479 Se\n",
"nsites": 8,
"nelements": 3,
"elements": [
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"Zn",
"Se"
],
"chemical_system": "Ca-Se-Zn",
"density": 4.391140780129291,
"density_atomic": 0.0383146715215073,
"volume": 208.7973009375621,
"volume_molar": 15.717584206925986,
"formula_full": "Ca1 Zn3 Se4",
"formula_reduced": "CaZn3Se4",
"formula_anonymous": "AB3C4",
"energy_above_hull": 0.0,
"spacegroup": 215
},
{
"id": "jvasp-19953",
"created_at": "2022-09-04T14:37:36.075517Z",
"updated_at": "2022-09-04T14:37:36.075545Z",
"structure_string": "Ca1 Zn5\n1.0\n2.694135 -4.666379 -0.000000\n2.694135 4.666379 0.000000\n0.000000 0.000000 4.235775\nCa Zn\n1 5\ndirect\n0.000000 0.000000 0.000000 Ca\n0.000000 0.500000 0.499999 Zn\n0.500000 0.000000 0.499999 Zn\n0.500001 0.500001 0.499999 Zn\n0.333334 0.666668 0.000000 Zn\n0.666668 0.333334 0.000000 Zn\n",
"nsites": 6,
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"elements": [
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"density": 5.723984508698954,
"density_atomic": 0.05633638932677635,
"volume": 106.50309811651766,
"volume_molar": 10.689610803896002,
"formula_full": "Ca1 Zn5",
"formula_reduced": "CaZn5",
"formula_anonymous": "AB5",
"energy_above_hull": 0.0,
"spacegroup": 191
},
{
"id": "jvasp-101224",
"created_at": "2022-09-04T14:36:38.783673Z",
"updated_at": "2022-09-04T14:36:38.783683Z",
"structure_string": "Ca2 Zn2 Ag2\n1.0\n4.592053 0.044011 3.596681\n2.271060 3.991388 3.596681\n0.038196 0.022459 7.295877\nCa Zn Ag\n2 2 2\ndirect\n0.452243 0.452243 0.301174 Ca\n0.547757 0.547758 0.698826 Ca\n0.158218 0.158217 0.893209 Zn\n0.841782 0.841783 0.106791 Zn\n0.829127 0.829128 0.727846 Ag\n0.170873 0.170873 0.272154 Ag\n",
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"elements": [
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"Zn",
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],
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"density": 5.357207086481835,
"density_atomic": 0.04536358406040083,
"volume": 132.26468155626998,
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"formula_full": "Ca2 Zn2 Ag2",
"formula_reduced": "CaZnAg",
"formula_anonymous": "ABC",
"energy_above_hull": 0.058041968,
"spacegroup": 12
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{
"id": "jvasp-3009",
"created_at": "2022-09-04T14:36:43.906447Z",
"updated_at": "2022-09-04T14:36:43.906457Z",
"structure_string": "Ca1 Zn2 As2\n1.0\n2.092534 -3.624375 0.000000\n2.092534 3.624375 0.000000\n0.000000 0.000000 6.998473\nCa Zn As\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.333332 0.666666 0.632601 Zn\n0.666666 0.333332 0.367398 Zn\n0.333332 0.666666 0.255512 As\n0.666666 0.333332 0.744488 As\n",
"nsites": 5,
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"elements": [
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"As"
],
"chemical_system": "As-Ca-Zn",
"density": 5.017209115652584,
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"volume": 106.15462890084378,
"volume_molar": 12.785562351328904,
"formula_full": "Ca1 Zn2 As2",
"formula_reduced": "Ca(ZnAs)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
}
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