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{
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{
"id": "jvasp-111099",
"created_at": "2022-09-04T14:38:37.050690Z",
"updated_at": "2022-09-04T14:38:37.050723Z",
"structure_string": "Ca1 Mg1 P2 Se6\n1.0\n5.873482 -0.116906 5.085376\n2.253175 5.425371 5.085376\n-0.178969 -0.116906 7.767033\nCa Mg P Se\n1 1 2 6\ndirect\n0.828929 0.828926 0.828929 Ca\n0.171292 0.171291 0.171292 Mg\n0.555197 0.555195 0.555197 P\n0.443591 0.443590 0.443591 P\n0.916625 0.272936 0.573782 Se\n0.573782 0.916624 0.272938 Se\n0.272938 0.573780 0.916625 Se\n0.110653 0.754797 0.372200 Se\n0.372200 0.110651 0.754798 Se\n0.754798 0.372199 0.110653 Se\n",
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"volume": 256.74525388012074,
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"formula_full": "Ca1 Mg1 P2 Se6",
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{
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"structure_string": "Ca2 Mg2 P2 O8 F2\n1.0\n5.328606 -0.026101 1.242889\n-1.883318 4.984760 1.242889\n0.011472 0.016511 6.929326\nCa Mg P O F\n2 2 2 8 2\ndirect\n0.662468 0.337532 0.750001 Ca\n0.337532 0.662468 0.250000 Ca\n-0.000000 -0.000000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.320739 0.679260 0.750001 P\n0.679261 0.320740 0.250000 P\n0.598442 0.742683 0.588233 O\n0.401558 0.257317 0.411768 O\n0.257317 0.401558 0.911768 O\n0.742683 0.598442 0.088232 O\n0.328827 0.890163 0.868828 O\n0.671173 0.109837 0.131173 O\n0.109836 0.671173 0.631174 O\n0.890164 0.328827 0.368827 O\n0.915552 0.084449 0.750000 F\n0.084448 0.915551 0.250000 F\n",
"nsites": 16,
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"elements": [
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"F"
],
"chemical_system": "Ca-F-Mg-O-P",
"density": 3.2280007179645334,
"density_atomic": 0.08719561900543539,
"volume": 183.49545748396636,
"volume_molar": 6.9064717111815055,
"formula_full": "Ca2 Mg2 P2 O8 F2",
"formula_reduced": "CaMgPO4F",
"formula_anonymous": "ABCDE4",
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"spacegroup": 15
},
{
"id": "jvasp-41727",
"created_at": "2022-09-04T14:37:36.843914Z",
"updated_at": "2022-09-04T14:37:36.843933Z",
"structure_string": "Ca4 Mg4 Pb4\n1.0\n4.719700 0.000000 0.000000\n0.000000 7.895221 0.000000\n0.000000 0.000000 8.905137\nCa Mg Pb\n4 4 4\ndirect\n0.250000 0.022159 0.182749 Ca\n0.250000 0.522159 0.317252 Ca\n0.750000 0.477841 0.682749 Ca\n0.750000 0.977840 0.817252 Ca\n0.750000 0.358233 0.061196 Mg\n0.750000 0.858233 0.438804 Mg\n0.250000 0.141767 0.561196 Mg\n0.250000 0.641767 0.938805 Mg\n0.750000 0.738993 0.118125 Pb\n0.750000 0.238993 0.381875 Pb\n0.250000 0.761007 0.618125 Pb\n0.250000 0.261007 0.881875 Pb\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Ca-Mg-Pb",
"density": 5.436161864023312,
"density_atomic": 0.03616279216733634,
"volume": 331.83278394191234,
"volume_molar": 16.65286444734053,
"formula_full": "Ca4 Mg4 Pb4",
"formula_reduced": "CaMgPb",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-55713",
"created_at": "2022-09-04T14:38:09.149550Z",
"updated_at": "2022-09-04T14:38:09.149573Z",
"structure_string": "Ca4 Mg4 Ni4 H16\n1.0\n6.688846 -0.000000 0.000000\n-0.000000 6.688846 0.000000\n0.000000 -0.000000 6.688846\nCa Mg Ni H\n4 4 4 16\ndirect\n0.660200 0.839801 0.160199 Ca\n0.839801 0.160199 0.660200 Ca\n0.160199 0.660200 0.839801 Ca\n0.339801 0.339801 0.339801 Ca\n0.341977 0.158023 0.841978 Mg\n0.158023 0.841978 0.341977 Mg\n0.841978 0.341977 0.158023 Mg\n0.658023 0.658023 0.658023 Mg\n0.047692 0.047692 0.047692 Ni\n0.452308 0.952309 0.547692 Ni\n0.547692 0.452308 0.952309 Ni\n0.952309 0.547692 0.452308 Ni\n0.590526 0.090526 0.409475 H\n0.909475 0.909475 0.909475 H\n0.055649 0.564433 0.236753 H\n0.236753 0.055649 0.564433 H\n0.564433 0.236753 0.055649 H\n0.935568 0.763247 0.555649 H\n0.736754 0.444352 0.435568 H\n0.944352 0.064432 0.263247 H\n0.263247 0.944352 0.064432 H\n0.763247 0.555649 0.935568 H\n0.064432 0.263247 0.944352 H\n0.555649 0.935568 0.763247 H\n0.409475 0.590526 0.090526 H\n0.444352 0.435568 0.736754 H\n0.435568 0.736754 0.444352 H\n0.090526 0.409475 0.590526 H\n",
"nsites": 28,
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"elements": [
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"density": 2.8211678720555917,
"density_atomic": 0.09356306493057369,
"volume": 299.2633901078033,
"volume_molar": 6.436450926942795,
"formula_full": "Ca4 Mg4 Ni4 H16",
"formula_reduced": "CaMgNiH4",
"formula_anonymous": "ABCD4",
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"spacegroup": 198
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{
"id": "jvasp-17230",
"created_at": "2022-09-04T14:38:17.815952Z",
"updated_at": "2022-09-04T14:38:17.815982Z",
"structure_string": "Ca1 Mg1 Ni4\n1.0\n4.283372 0.000000 2.473006\n1.427790 4.038402 2.473006\n-0.000000 -0.000000 4.946012\nCa Mg Ni\n1 1 4\ndirect\n0.000000 0.000000 0.000000 Ca\n0.250000 0.250000 0.250000 Mg\n0.624261 0.624261 0.624262 Ni\n0.624261 0.624261 0.127217 Ni\n0.127216 0.624261 0.624261 Ni\n0.624261 0.127216 0.624261 Ni\n",
"nsites": 6,
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"elements": [
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],
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"density": 5.806269350821944,
"density_atomic": 0.07012950006760431,
"volume": 85.55600701867324,
"volume_molar": 8.587171952166637,
"formula_full": "Ca1 Mg1 Ni4",
"formula_reduced": "CaMgNi4",
"formula_anonymous": "ABC4",
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"spacegroup": 216
},
{
"id": "jvasp-40257",
"created_at": "2022-09-04T14:37:51.017537Z",
"updated_at": "2022-09-04T14:37:51.017564Z",
"structure_string": "Ca1 Mg1 Hg2\n1.0\n-0.000000 3.610093 3.610093\n3.610093 0.000000 3.610093\n3.610093 3.610093 0.000000\nCa Mg Hg\n1 1 2\ndirect\n0.250000 0.250000 0.250000 Ca\n0.749999 0.749999 0.749999 Mg\n0.000000 0.000000 0.000000 Hg\n0.499999 0.499999 0.499999 Hg\n",
"nsites": 4,
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"elements": [
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"Mg",
"Hg"
],
"chemical_system": "Ca-Hg-Mg",
"density": 8.215658713871642,
"density_atomic": 0.042508406577114924,
"volume": 94.09903409913896,
"volume_molar": 14.166940718126366,
"formula_full": "Ca1 Mg1 Hg2",
"formula_reduced": "CaMgHg2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-25029",
"created_at": "2022-09-04T14:38:28.274411Z",
"updated_at": "2022-09-04T14:38:28.274428Z",
"structure_string": "Ca4 Mg4 Ge4 O16\n1.0\n5.047885 0.000000 0.000000\n-0.000000 6.412992 0.000000\n0.000000 0.000000 11.283321\nCa Mg Ge O\n4 4 4 16\ndirect\n0.511373 0.250000 0.774549 Ca\n0.988629 0.250000 0.274549 Ca\n0.488628 0.750000 0.225450 Ca\n0.011372 0.750000 0.725450 Ca\n0.000000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.000000 0.000000 Mg\n0.923022 0.750000 0.419407 Ge\n0.576980 0.750000 0.919407 Ge\n0.423021 0.250000 0.080593 Ge\n0.076979 0.250000 0.580593 Ge\n0.737153 0.969764 0.851903 O\n0.772190 0.250000 0.079463 O\n0.272189 0.750000 0.420537 O\n0.737153 0.530235 0.851903 O\n0.262848 0.030235 0.148097 O\n0.742627 0.750000 0.558331 O\n0.227811 0.750000 0.920537 O\n0.762848 0.530235 0.351903 O\n0.727812 0.250000 0.579463 O\n0.237153 0.469764 0.648097 O\n0.237153 0.030235 0.648097 O\n0.757374 0.750000 0.058331 O\n0.242627 0.250000 0.941669 O\n0.262848 0.469764 0.148097 O\n0.762848 0.969764 0.351903 O\n0.257374 0.250000 0.441669 O\n",
"nsites": 28,
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"elements": [
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"Ge",
"O"
],
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"density": 3.6554644076465146,
"density_atomic": 0.07665684437086229,
"volume": 365.2641878204285,
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"formula_full": "Ca4 Mg4 Ge4 O16",
"formula_reduced": "CaMgGeO4",
"formula_anonymous": "ABCD4",
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"spacegroup": 62
},
{
"id": "jvasp-21368",
"created_at": "2022-09-04T14:37:59.226791Z",
"updated_at": "2022-09-04T14:37:59.226802Z",
"structure_string": "Ca1 Mg1 C2 O6\n1.0\n4.410458 -0.021245 4.051422\n1.766542 4.041278 4.051422\n-0.032644 -0.021245 5.988748\nCa Mg C O\n1 1 2 6\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500001 0.499999 0.500000 Mg\n0.757108 0.757106 0.757107 C\n0.242893 0.242892 0.242893 C\n0.721926 0.507632 0.038710 O\n0.038710 0.721925 0.507633 O\n0.492368 0.961289 0.278074 O\n0.278076 0.492366 0.961290 O\n0.961291 0.278073 0.492367 O\n0.507634 0.038709 0.721926 O\n",
"nsites": 10,
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"elements": [
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"Mg",
"C",
"O"
],
"chemical_system": "C-Ca-Mg-O",
"density": 2.8422720069779297,
"density_atomic": 0.09282260223461024,
"volume": 107.73238154565932,
"volume_molar": 6.4877956607798675,
"formula_full": "Ca1 Mg1 C2 O6",
"formula_reduced": "CaMg(CO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.792422047,
"spacegroup": 148
},
{
"id": "jvasp-106497",
"created_at": "2022-09-04T14:36:47.540726Z",
"updated_at": "2022-09-04T14:36:47.540745Z",
"structure_string": "Ca1 Mg1 Cd2\n1.0\n4.448638 -0.000000 2.568422\n1.482879 4.194216 2.568422\n-0.000000 -0.000000 5.136844\nCa Mg Cd\n1 1 2\ndirect\n0.500000 0.500001 0.499999 Ca\n0.000000 0.000000 0.000000 Mg\n0.750000 0.750001 0.749998 Cd\n0.250000 0.250000 0.249999 Cd\n",
"nsites": 4,
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"elements": [
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],
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"density": 5.010495284827972,
"density_atomic": 0.04173359090330775,
"volume": 95.84605382430595,
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"formula_full": "Ca1 Mg1 Cd2",
"formula_reduced": "CaMgCd2",
"formula_anonymous": "ABC2",
"energy_above_hull": 0.0,
"spacegroup": 225
},
{
"id": "jvasp-4050",
"created_at": "2022-09-04T14:37:04.185098Z",
"updated_at": "2022-09-04T14:37:04.185125Z",
"structure_string": "Ca1 Mg2 Bi2\n1.0\n2.384272 -4.129680 0.000000\n2.384272 4.129680 0.000000\n0.000000 0.000000 7.698576\nCa Mg Bi\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Ca\n0.666667 0.333333 0.628554 Mg\n0.333333 0.666667 0.371447 Mg\n0.333333 0.666667 0.761603 Bi\n0.666667 0.333333 0.238397 Bi\n",
"nsites": 5,
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],
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"density": 5.5493679252084815,
"density_atomic": 0.03298051311498572,
"volume": 151.60467584502484,
"volume_molar": 18.259693956258232,
"formula_full": "Ca1 Mg2 Bi2",
"formula_reduced": "Ca(MgBi)2",
"formula_anonymous": "AB2C2",
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"spacegroup": 164
},
{
"id": "jvasp-71026",
"created_at": "2022-09-04T14:36:16.963694Z",
"updated_at": "2022-09-04T14:36:16.963732Z",
"structure_string": "Ca1 Mg1 Be2\n1.0\n4.653712 0.000000 0.000000\n0.000000 4.653712 0.000000\n-0.000000 -0.000000 3.398764\nCa Mg Be\n1 1 2\ndirect\n0.000000 0.000000 0.499999 Ca\n0.500000 0.500000 0.499999 Mg\n0.000000 0.500000 0.000000 Be\n0.500000 0.000000 0.000000 Be\n",
"nsites": 4,
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"density_atomic": 0.05434254526692206,
"volume": 73.60715219268121,
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"formula_full": "Ca1 Mg1 Be2",
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"formula_anonymous": "ABC2",
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},
{
"id": "jvasp-67307",
"created_at": "2022-09-04T14:35:42.291537Z",
"updated_at": "2022-09-04T14:35:42.291557Z",
"structure_string": "Ca1 Mg1 Be1\n1.0\n-1.669583 1.669583 5.856159\n1.669583 -1.669583 5.856159\n1.669583 1.669583 -5.856159\nCa Mg Be\n1 1 1\ndirect\n0.352524 0.352524 0.000000 Ca\n0.631469 0.631469 0.000000 Mg\n0.016007 0.016007 0.000000 Be\n",
"nsites": 3,
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],
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"volume": 65.29634604915844,
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"formula_full": "Ca1 Mg1 Be1",
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"formula_anonymous": "ABC",
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}
]
}