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"results": [
{
"id": "jvasp-23312",
"created_at": "2022-09-04T14:37:32.540764Z",
"updated_at": "2022-09-04T14:37:32.540784Z",
"structure_string": "Li2 Ni4 P6 O20\n1.0\n0.000000 4.657972 0.276479\n8.186762 0.000000 0.000000\n0.000000 -1.801689 -9.256753\nLi Ni P O\n2 4 6 20\ndirect\n0.000000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Li\n0.950522 0.565207 0.671772 Ni\n0.049477 0.065207 0.328227 Ni\n0.049477 0.434793 0.328227 Ni\n0.950522 0.934792 0.671772 Ni\n0.514715 0.750000 0.865487 P\n0.677808 0.750000 0.179049 P\n0.485284 0.250000 0.134513 P\n0.415996 0.750000 0.450929 P\n0.584003 0.250000 0.549071 P\n0.322191 0.250000 0.820950 P\n0.320122 0.093938 0.143304 O\n0.570732 0.250000 0.972428 O\n0.429267 0.750000 0.027572 O\n0.519468 0.250000 0.708759 O\n0.480531 0.750000 0.291241 O\n0.803684 0.250000 0.239268 O\n0.196315 0.750000 0.760731 O\n0.679877 0.593938 0.856695 O\n0.320122 0.406062 0.143304 O\n0.754398 0.094548 0.536796 O\n0.142493 0.094572 0.813927 O\n0.857506 0.594572 0.186072 O\n0.245601 0.905452 0.463204 O\n0.754398 0.405452 0.536796 O\n0.857506 0.905428 0.186072 O\n0.245601 0.594548 0.463204 O\n0.722239 0.750000 0.565089 O\n0.277760 0.250000 0.434910 O\n0.679877 0.906062 0.856695 O\n0.142493 0.405428 0.813927 O\n",
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"formula_full": "Li2 Ni4 P6 O20",
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{
"id": "jvasp-18987",
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"updated_at": "2022-09-04T14:37:02.020036Z",
"structure_string": "Sb8 O12\n1.0\n6.843485 -0.000000 3.951088\n2.281162 6.452099 3.951088\n-0.000000 -0.000000 7.902175\nSb O\n8 12\ndirect\n0.274880 0.741707 0.741708 Sb\n0.258293 0.725119 0.258294 Sb\n0.258293 0.258293 0.725120 Sb\n0.741706 0.274881 0.741708 Sb\n0.741706 0.741707 0.274882 Sb\n0.741706 0.741707 0.741708 Sb\n0.725119 0.258293 0.258294 Sb\n0.258293 0.258293 0.258294 Sb\n0.185427 0.564573 0.564574 O\n0.564573 0.564573 0.185428 O\n0.814572 0.435427 0.435428 O\n0.185427 0.564573 0.185427 O\n0.564573 0.185427 0.564574 O\n0.814572 0.435427 0.814574 O\n0.814572 0.814573 0.435428 O\n0.435427 0.435427 0.814574 O\n0.435426 0.814573 0.435428 O\n0.564573 0.185427 0.185427 O\n0.435426 0.814573 0.814574 O\n0.185427 0.185427 0.564574 O\n",
"nsites": 20,
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"elements": [
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"volume": 348.9192943105454,
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"formula_full": "Sb8 O12",
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"formula_anonymous": "A2B3",
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"spacegroup": 227
},
{
"id": "jvasp-62598",
"created_at": "2022-09-04T14:36:00.706227Z",
"updated_at": "2022-09-04T14:36:00.706248Z",
"structure_string": "Na6 B6 O6 F12\n1.0\n3.446562 5.898714 -0.020306\n-3.446562 5.898714 -0.020306\n0.000000 3.717398 8.568754\nNa B O F\n6 6 6 12\ndirect\n0.683691 0.131805 0.996892 Na\n0.868195 0.316309 0.503107 Na\n0.316308 0.868195 0.003107 Na\n0.131805 0.683691 0.496892 Na\n0.500000 0.000000 0.500000 Na\n0.000000 0.500000 -0.000000 Na\n0.790695 0.209305 0.249999 B\n0.209305 0.790695 0.749999 B\n0.368930 0.420589 0.244231 B\n0.579411 0.631069 0.255768 B\n0.631070 0.579411 0.755768 B\n0.420589 0.368930 0.744231 B\n0.217612 0.580825 0.744113 O\n0.419175 0.782388 0.755885 O\n0.782388 0.419175 0.255886 O\n0.580825 0.217612 0.244113 O\n0.623340 0.376660 0.749999 O\n0.376660 0.623340 0.249999 O\n0.466168 0.282059 0.607761 F\n0.533832 0.717941 0.392238 F\n0.031584 0.875134 0.885710 F\n0.124866 0.968416 0.614288 F\n0.968416 0.124866 0.114288 F\n0.875134 0.031584 0.385710 F\n0.373501 0.195457 0.880006 F\n0.804543 0.626500 0.619993 F\n0.626499 0.804543 0.119993 F\n0.195457 0.373500 0.380006 F\n0.717941 0.533832 0.892238 F\n0.282058 0.466168 0.107761 F\n",
"nsites": 30,
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],
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"formula_full": "Na6 B6 O6 F12",
"formula_reduced": "NaBOF2",
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"spacegroup": 15
},
{
"id": "jvasp-102411",
"created_at": "2022-09-04T14:36:45.378037Z",
"updated_at": "2022-09-04T14:36:45.378055Z",
"structure_string": "Na2 In1 Hg1 Br6\n1.0\n6.843647 -0.000000 3.951181\n2.281216 6.452252 3.951181\n-0.000000 -0.000000 7.902363\nNa In Hg Br\n2 1 1 6\ndirect\n0.750001 0.750000 0.749999 Na\n0.250000 0.250000 0.250000 Na\n0.000000 0.000000 0.000000 In\n0.500001 0.500000 0.499999 Hg\n0.755818 0.244183 0.244182 Br\n0.244183 0.244183 0.755817 Br\n0.244184 0.755817 0.755816 Br\n0.244184 0.755817 0.244182 Br\n0.755818 0.244183 0.755816 Br\n0.755818 0.755817 0.244182 Br\n",
"nsites": 10,
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"elements": [
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],
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"volume": 348.94412967755426,
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"formula_full": "Na2 In1 Hg1 Br6",
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"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-19103",
"created_at": "2022-09-04T14:37:05.304838Z",
"updated_at": "2022-09-04T14:37:05.304855Z",
"structure_string": "Ca8 Si4 O16\n1.0\n0.000000 5.541381 -0.021710\n6.780353 0.000000 0.000000\n0.000000 -4.761668 -9.268723\nCa Si O\n8 4 16\ndirect\n0.484536 0.502097 0.202322 Ca\n0.515463 0.002097 0.297678 Ca\n0.515463 0.497903 0.797678 Ca\n0.484536 0.997902 0.702321 Ca\n0.206527 0.156201 0.931509 Ca\n0.793472 0.656201 0.568490 Ca\n0.793472 0.843799 0.068491 Ca\n0.206527 0.343799 0.431509 Ca\n0.149373 0.781669 0.418159 Si\n0.850626 0.281669 0.081841 Si\n0.850626 0.218331 0.581841 Si\n0.149373 0.718330 0.918159 Si\n0.774582 0.514402 0.057579 O\n0.225417 0.014402 0.442420 O\n0.826623 0.751254 0.305182 O\n0.173376 0.251255 0.194817 O\n0.173376 0.248745 0.694817 O\n0.826623 0.748745 0.805182 O\n0.350659 0.666720 0.362944 O\n0.777721 0.330604 0.426519 O\n0.649340 0.333279 0.637055 O\n0.350659 0.833279 0.862944 O\n0.222278 0.669396 0.573480 O\n0.777721 0.169396 0.926519 O\n0.774582 0.985597 0.557579 O\n0.222278 0.830604 0.073480 O\n0.649340 0.166721 0.137056 O\n0.225417 0.485598 0.942420 O\n",
"nsites": 28,
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"elements": [
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],
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"volume": 348.9501981868501,
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"formula_full": "Ca8 Si4 O16",
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"formula_anonymous": "AB2C4",
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"spacegroup": 14
},
{
"id": "jvasp-12892",
"created_at": "2022-09-04T14:37:53.986761Z",
"updated_at": "2022-09-04T14:37:53.986787Z",
"structure_string": "K4 Cu4 S4\n1.0\n5.346375 0.000000 0.000000\n0.000000 6.149025 0.000000\n0.000000 0.000000 10.616790\nK Cu S\n4 4 4\ndirect\n0.248758 0.524257 0.154938 K\n0.748759 0.024256 0.345062 K\n0.248758 0.975745 0.654938 K\n0.748759 0.475744 0.845062 K\n0.998584 0.000026 -0.000015 Cu\n0.998584 0.499974 0.499985 Cu\n0.498583 0.500027 0.500015 Cu\n0.498583 -0.000026 0.000015 Cu\n0.248658 0.229701 0.910044 S\n0.248658 0.270299 0.410044 S\n0.748659 0.770300 0.089957 S\n0.748659 0.729701 0.589957 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 2.5635852550537592,
"density_atomic": 0.0343813038777487,
"volume": 349.02690260581716,
"volume_molar": 17.515742804325345,
"formula_full": "K4 Cu4 S4",
"formula_reduced": "KCuS",
"formula_anonymous": "ABC",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-122068",
"created_at": "2022-09-04T14:38:54.848396Z",
"updated_at": "2022-09-04T14:38:54.848422Z",
"structure_string": "Tb6 Ga4 Ni12\n1.0\n7.243127 -0.000000 -2.560832\n-3.621563 6.272732 -2.560832\n-0.000000 -0.000000 7.682496\nTb Ga Ni\n6 4 12\ndirect\n0.709556 0.709555 0.000000 Tb\n0.290445 0.000000 0.290445 Tb\n0.000000 0.290444 0.290445 Tb\n0.290445 0.290444 0.000000 Tb\n0.709556 0.000000 0.709556 Tb\n0.000000 0.709555 0.709556 Tb\n0.000000 0.000000 0.500000 Ga\n0.000000 0.500000 0.000000 Ga\n0.500000 0.000000 0.000000 Ga\n0.500000 0.500000 0.500001 Ga\n0.663353 0.663353 0.326706 Ni\n0.673295 0.336647 0.336648 Ni\n0.336647 0.000000 0.663353 Ni\n0.336648 0.663353 0.000000 Ni\n0.000000 0.336647 0.663353 Ni\n0.336648 0.336647 0.673295 Ni\n0.663353 0.336647 0.000000 Ni\n0.000000 0.663353 0.336648 Ni\n0.663353 0.000000 0.336648 Ni\n0.663353 0.326705 0.663353 Ni\n0.336648 0.673294 0.336648 Ni\n0.326706 0.663353 0.663353 Ni\n",
"nsites": 22,
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"elements": [
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],
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"density": 9.21384341701556,
"density_atomic": 0.06302857741664614,
"volume": 349.0480176090679,
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"formula_full": "Tb6 Ga4 Ni12",
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"spacegroup": 229
},
{
"id": "jvasp-111223",
"created_at": "2022-09-04T14:38:51.308547Z",
"updated_at": "2022-09-04T14:38:51.308569Z",
"structure_string": "Na3 Sb1 Br6\n1.0\n6.844539 -0.000000 3.951696\n2.281513 6.453093 3.951696\n-0.000000 -0.000000 7.903393\nNa Sb Br\n3 1 6\ndirect\n0.750000 0.750000 0.750001 Na\n0.250000 0.250000 0.250000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Sb\n0.750686 0.249314 0.249315 Br\n0.249314 0.249314 0.750686 Br\n0.249314 0.750685 0.750686 Br\n0.249314 0.750685 0.249315 Br\n0.750686 0.249314 0.750686 Br\n0.750686 0.750685 0.249315 Br\n",
"nsites": 10,
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"elements": [
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],
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"density": 3.187847654825795,
"density_atomic": 0.028646679917626552,
"volume": 349.08059254178744,
"volume_molar": 21.0221246487085,
"formula_full": "Na3 Sb1 Br6",
"formula_reduced": "Na3SbBr6",
"formula_anonymous": "AB3C6",
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"spacegroup": 225
},
{
"id": "jvasp-90561",
"created_at": "2022-09-04T14:35:51.840923Z",
"updated_at": "2022-09-04T14:35:51.840957Z",
"structure_string": "Y4 Mg4\n1.0\n7.041143 -0.000000 0.000000\n0.000000 7.041143 -0.000000\n0.000000 0.000000 7.041143\nY Mg\n4 4\ndirect\n0.250000 0.250000 0.750000 Y\n0.250000 0.750000 0.250000 Y\n0.750000 0.250000 0.250000 Y\n0.750000 0.750000 0.750000 Y\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n",
"nsites": 8,
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],
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"volume": 349.08363832009616,
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"spacegroup": 216
},
{
"id": "jvasp-107139",
"created_at": "2022-09-04T14:36:55.780464Z",
"updated_at": "2022-09-04T14:36:55.780487Z",
"structure_string": "Rb2 Na1 Tl1 Br6\n1.0\n6.844986 -0.000000 3.951955\n2.281662 6.453515 3.951955\n-0.000000 -0.000000 7.903909\nRb Na Tl Br\n2 1 1 6\ndirect\n0.750000 0.750001 0.749999 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.499999 Na\n0.000000 0.000000 0.000000 Tl\n0.752784 0.247216 0.247215 Br\n0.247216 0.247216 0.752784 Br\n0.247216 0.752784 0.752783 Br\n0.247216 0.752784 0.247215 Br\n0.752784 0.247216 0.752783 Br\n0.752784 0.752784 0.247215 Br\n",
"nsites": 10,
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],
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"volume": 349.14901364904,
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"formula_full": "Rb2 Na1 Tl1 Br6",
"formula_reduced": "Rb2NaTlBr6",
"formula_anonymous": "ABC2D6",
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"spacegroup": 225
},
{
"id": "jvasp-119289",
"created_at": "2022-09-04T14:38:50.110357Z",
"updated_at": "2022-09-04T14:38:50.110391Z",
"structure_string": "Na3 Mn3 Cr3 F18\n1.0\n9.044779 0.000000 0.000000\n-4.522390 7.833009 0.000000\n-0.000000 -0.000000 4.929299\nNa Mn Cr F\n3 3 3 18\ndirect\n0.367690 -0.000000 -0.000000 Na\n0.000000 0.367690 -0.000000 Na\n0.632310 0.632310 -0.000000 Na\n0.699712 -0.000000 0.500000 Mn\n0.300288 0.300288 0.500000 Mn\n0.000000 0.699712 0.500000 Mn\n0.666667 0.333333 0.502496 Cr\n0.000000 0.000000 0.000000 Cr\n0.333333 0.666667 0.497504 Cr\n0.901110 0.103292 0.774813 F\n0.538940 0.408862 0.717364 F\n0.103292 0.901110 0.225187 F\n0.098890 0.202182 0.225187 F\n0.797818 0.896708 0.225187 F\n0.202182 0.098890 0.774813 F\n0.896708 0.797818 0.774813 F\n0.130078 0.591139 0.282636 F\n0.226008 0.458954 0.710951 F\n0.408862 0.538940 0.282636 F\n0.232947 0.773993 0.710951 F\n0.591139 0.130078 0.717364 F\n0.541046 0.767053 0.710951 F\n0.458954 0.226008 0.289049 F\n0.767053 0.541046 0.289049 F\n0.773993 0.232947 0.289049 F\n0.461060 0.869923 0.282636 F\n0.869923 0.461060 0.717364 F\n",
"nsites": 27,
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],
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"density": 3.4793324434202093,
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"volume": 349.2301637458019,
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"formula_full": "Na3 Mn3 Cr3 F18",
"formula_reduced": "NaMnCrF6",
"formula_anonymous": "ABCD6",
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"spacegroup": 150
},
{
"id": "jvasp-32154",
"created_at": "2022-09-04T14:37:38.295733Z",
"updated_at": "2022-09-04T14:37:38.295764Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n3.347356 -0.000035 0.000047\n-1.673708 2.898874 0.000105\n0.000480 0.001716 35.992021\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.666653 0.333360 0.415036 Te\n0.666568 0.333222 0.520666 Te\n0.333246 0.666536 0.098586 Mo\n0.333293 0.666622 0.467870 Mo\n0.666824 0.333527 0.274520 Mo\n0.666648 0.333318 0.661974 W\n0.333460 0.666802 0.320822 Se\n0.333286 0.666599 0.708416 Se\n0.333528 0.666918 0.228199 Se\n0.333351 0.666697 0.615455 Se\n0.666606 0.333257 0.056429 S\n0.666547 0.333150 0.140775 S\n",
"nsites": 12,
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"elements": [
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"S"
],
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"density": 5.2625370497737824,
"density_atomic": 0.034359465008434724,
"volume": 349.24874403760896,
"volume_molar": 17.526875807064098,
"formula_full": "Te2 Mo3 W1 Se4 S2",
"formula_reduced": "Te2Mo3W(Se2S)2",
"formula_anonymous": "AB2C2D3E4",
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"spacegroup": 156
}
]
}