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{
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"results": [
{
"id": "jvasp-43644",
"created_at": "2022-09-04T14:35:45.611597Z",
"updated_at": "2022-09-04T14:35:45.611625Z",
"structure_string": "Cr4 O6\n1.0\n5.082358 0.000000 0.000000\n-2.541179 1.467151 4.701538\n2.541179 -4.401452 0.000000\nCr O\n4 6\ndirect\n0.000000 0.000000 0.000000 Cr\n0.311712 0.935135 0.311712 Cr\n0.500000 0.500000 0.500000 Cr\n0.688289 0.064865 0.688288 Cr\n0.285480 0.781653 0.609202 O\n0.390798 0.218347 0.113029 O\n0.113030 0.218347 0.714520 O\n0.886971 0.781653 0.285480 O\n0.609203 0.781653 0.886970 O\n0.714520 0.218347 0.390798 O\n",
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"volume": 105.17225216679272,
"volume_molar": 6.333621065946407,
"formula_full": "Cr4 O6",
"formula_reduced": "Cr2O3",
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{
"id": "jvasp-42521",
"created_at": "2022-09-04T14:37:50.883800Z",
"updated_at": "2022-09-04T14:37:50.883819Z",
"structure_string": "Li4 Ti4 Ni2 O12\n1.0\n5.130907 -0.037658 -0.000000\n-2.611021 4.417032 0.000000\n0.000000 -0.000000 10.253982\nLi Ti Ni O\n4 4 2 12\ndirect\n0.165513 0.665512 0.750000 Li\n0.334488 0.834487 0.250000 Li\n0.665513 0.165512 0.750000 Li\n0.834488 0.334487 0.250000 Li\n0.160180 0.839819 0.500000 Ti\n0.339820 0.660180 0.000000 Ti\n0.660181 0.339819 0.000000 Ti\n0.839820 0.160180 0.500000 Ti\n0.000000 0.000000 0.000000 Ni\n0.500000 0.499999 0.500000 Ni\n0.504904 0.142431 0.391062 O\n0.844786 0.844785 0.398445 O\n0.357569 0.995095 0.891062 O\n0.655214 0.655213 0.898444 O\n0.344786 0.344786 0.101555 O\n0.004904 0.642431 0.108937 O\n0.495096 0.857568 0.608937 O\n0.142431 0.504904 0.391062 O\n0.995096 0.357568 0.891062 O\n0.857569 0.495095 0.608937 O\n0.155214 0.155214 0.601555 O\n0.642431 0.004904 0.108937 O\n",
"nsites": 22,
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"elements": [
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"O"
],
"chemical_system": "Li-Ni-O-Ti",
"density": 3.7936463920265986,
"density_atomic": 0.09508100023450072,
"volume": 231.3816634841959,
"volume_molar": 6.33369521265809,
"formula_full": "Li4 Ti4 Ni2 O12",
"formula_reduced": "Li2Ti2NiO6",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.4742209151515158,
"spacegroup": 64
},
{
"id": "jvasp-9755",
"created_at": "2022-09-04T14:38:11.181603Z",
"updated_at": "2022-09-04T14:38:11.181632Z",
"structure_string": "Na2 Mg1 C2 O6\n1.0\n4.520541 -0.017829 4.145139\n1.812033 4.141515 4.145139\n-0.027380 -0.017829 6.133248\nNa Mg C O\n2 1 2 6\ndirect\n0.197796 0.197797 0.197797 Na\n0.802203 0.802204 0.802204 Na\n0.000000 0.000000 0.000000 Mg\n0.590521 0.590523 0.590523 C\n0.409477 0.409478 0.409478 C\n0.193264 0.700600 0.338603 O\n0.700599 0.338603 0.193265 O\n0.338603 0.193265 0.700600 O\n0.806735 0.299401 0.661398 O\n0.661396 0.806736 0.299401 O\n0.299400 0.661398 0.806736 O\n",
"nsites": 11,
"nelements": 4,
"elements": [
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"C",
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],
"chemical_system": "C-Mg-Na-O",
"density": 2.731325962223883,
"density_atomic": 0.0950764582806122,
"volume": 115.69635847744969,
"volume_molar": 6.333997783369284,
"formula_full": "Na2 Mg1 C2 O6",
"formula_reduced": "Na2Mg(CO3)2",
"formula_anonymous": "AB2C2D6",
"energy_above_hull": 2.4850389136363638,
"spacegroup": 148
},
{
"id": "jvasp-94831",
"created_at": "2022-09-04T14:36:20.630811Z",
"updated_at": "2022-09-04T14:36:20.630836Z",
"structure_string": "Sr1 B6\n1.0\n4.191240 -0.000000 0.000000\n0.000000 4.191240 -0.000000\n0.000000 -0.000000 4.191240\nSr B\n1 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.202844 0.500000 0.500000 B\n0.500000 0.500000 0.797156 B\n0.500000 0.202844 0.500000 B\n0.500000 0.500000 0.202844 B\n0.500000 0.797156 0.500000 B\n0.797156 0.500000 0.500000 B\n",
"nsites": 7,
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"elements": [
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],
"chemical_system": "B-Sr",
"density": 3.439152856819524,
"density_atomic": 0.09507590089750154,
"volume": 73.6253870215386,
"volume_molar": 6.334034916474037,
"formula_full": "Sr1 B6",
"formula_reduced": "SrB6",
"formula_anonymous": "AB6",
"energy_above_hull": 4.21520883,
"spacegroup": 221
},
{
"id": "jvasp-46459",
"created_at": "2022-09-04T14:38:10.830463Z",
"updated_at": "2022-09-04T14:38:10.830496Z",
"structure_string": "Li2 Ti3 Fe1 O8\n1.0\n-0.037951 4.172356 4.172356\n4.172356 -0.037951 4.172356\n4.172356 4.172356 -0.037951\nLi Ti Fe O\n2 3 1 8\ndirect\n0.119910 0.119910 0.119910 Li\n0.500032 0.500032 0.500032 Li\n0.498432 0.008323 0.498432 Ti\n0.498432 0.498432 0.008323 Ti\n0.008323 0.498432 0.498432 Ti\n0.882354 0.882354 0.882354 Fe\n0.259007 0.259007 0.259007 O\n0.712696 0.251535 0.251535 O\n0.251535 0.712696 0.251535 O\n0.251535 0.251535 0.712696 O\n0.746522 0.746522 0.281484 O\n0.746522 0.281484 0.746522 O\n0.281484 0.746522 0.746522 O\n0.743224 0.743224 0.743224 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 3.849068699213486,
"density_atomic": 0.09507553812169155,
"volume": 147.25133590178325,
"volume_molar": 6.33405908498986,
"formula_full": "Li2 Ti3 Fe1 O8",
"formula_reduced": "Li2Ti3FeO8",
"formula_anonymous": "AB2C3D8",
"energy_above_hull": 2.9454541785714285,
"spacegroup": 160
},
{
"id": "jvasp-14873",
"created_at": "2022-09-04T14:35:41.286057Z",
"updated_at": "2022-09-04T14:35:41.286079Z",
"structure_string": "Sr1 B6\n1.0\n4.191263 0.000000 -0.000000\n-0.000000 4.191263 0.000000\n-0.000000 0.000000 4.191263\nSr B\n1 6\ndirect\n0.000000 0.000000 0.000000 Sr\n0.202845 0.500000 0.500000 B\n0.500000 0.500000 0.797154 B\n0.500000 0.500000 0.202845 B\n0.500000 0.202845 0.500000 B\n0.500000 0.797154 0.500000 B\n0.797154 0.500000 0.500000 B\n",
"nsites": 7,
"nelements": 2,
"elements": [
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"B"
],
"chemical_system": "B-Sr",
"density": 3.4390962389826307,
"density_atomic": 0.0950743356888372,
"volume": 73.62659911618903,
"volume_molar": 6.334139193682599,
"formula_full": "Sr1 B6",
"formula_reduced": "SrB6",
"formula_anonymous": "AB6",
"energy_above_hull": 4.21520883,
"spacegroup": 221
},
{
"id": "jvasp-120743",
"created_at": "2022-09-04T14:38:53.370640Z",
"updated_at": "2022-09-04T14:38:53.370668Z",
"structure_string": "Mn4 Ni1 O8\n1.0\n5.109946 -0.013723 2.810532\n1.921294 4.735015 2.810532\n0.093911 0.063059 5.720200\nMn Ni O\n4 1 8\ndirect\n0.500000 0.500000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n-0.000000 0.499999 0.000000 Mn\n0.500000 0.000000 -0.000000 Mn\n0.500000 0.500000 -0.000000 Ni\n0.736783 0.736783 0.797163 O\n0.722732 0.236897 0.776176 O\n0.236896 0.722732 0.776176 O\n0.250718 0.250719 0.772086 O\n0.749282 0.749281 0.227913 O\n0.763104 0.277268 0.223823 O\n0.277268 0.763103 0.223824 O\n0.263217 0.263217 0.202837 O\n",
"nsites": 13,
"nelements": 3,
"elements": [
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"Ni",
"O"
],
"chemical_system": "Mn-Ni-O",
"density": 4.935853482003855,
"density_atomic": 0.09507344657818563,
"volume": 136.73639136779562,
"volume_molar": 6.334198429471647,
"formula_full": "Mn4 Ni1 O8",
"formula_reduced": "Mn4NiO8",
"formula_anonymous": "AB4C8",
"energy_above_hull": 3.401226874270557,
"spacegroup": 12
},
{
"id": "jvasp-119382",
"created_at": "2022-09-04T14:38:32.036051Z",
"updated_at": "2022-09-04T14:38:32.036079Z",
"structure_string": "Li2 Mn4 P4 O20\n1.0\n6.619758 0.035026 -0.123431\n-3.064869 6.076835 -0.012119\n-0.006665 -0.041805 7.823862\nLi Mn P O\n2 4 4 20\ndirect\n0.204350 0.215398 0.064242 Li\n0.704319 0.215302 0.564241 Li\n0.248434 0.997176 0.749523 Mn\n0.253841 0.503812 0.748001 Mn\n0.753851 0.503813 0.248009 Mn\n0.748444 -0.002823 0.249516 Mn\n0.735996 0.760308 0.589155 P\n0.766054 0.241699 0.914212 P\n0.235996 0.760312 0.089156 P\n0.266056 0.241698 0.414213 P\n0.571108 0.653575 0.735332 O\n0.777365 0.262478 0.323913 O\n0.715905 0.408710 0.016574 O\n0.768726 0.581768 0.486669 O\n0.956535 0.933190 0.674057 O\n0.552928 0.071342 0.818011 O\n0.722125 0.739994 0.176831 O\n0.371725 0.127791 0.531770 O\n0.425693 0.351581 0.263849 O\n0.215898 0.408706 0.516572 O\n0.277364 0.262479 0.823910 O\n0.456543 0.933188 0.174051 O\n0.052933 0.071345 0.318005 O\n0.925683 0.351571 0.763841 O\n0.268715 0.581762 0.986667 O\n0.222116 0.739992 0.676832 O\n0.071116 0.653577 0.235338 O\n0.146182 0.891538 0.973322 O\n0.646183 0.891533 0.473317 O\n0.871732 0.127798 0.031768 O\n",
"nsites": 30,
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"elements": [
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"Mn",
"P",
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],
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"density": 3.565369506277157,
"density_atomic": 0.09507281652016995,
"volume": 315.5476096959368,
"volume_molar": 6.334240406901573,
"formula_full": "Li2 Mn4 P4 O20",
"formula_reduced": "LiMn2(PO5)2",
"formula_anonymous": "AB2C2D10",
"energy_above_hull": 3.1135826988505757,
"spacegroup": 1
},
{
"id": "jvasp-58134",
"created_at": "2022-09-04T14:36:57.123588Z",
"updated_at": "2022-09-04T14:36:57.123614Z",
"structure_string": "Zn2 Cu4 O8\n1.0\n5.247204 0.000000 -2.754850\n-1.446331 5.043937 -2.754850\n-0.241686 -0.320728 5.914299\nZn Cu O\n2 4 8\ndirect\n0.374999 0.625000 0.750000 Zn\n0.624999 0.375000 0.250000 Zn\n-0.000000 -0.000000 0.500000 Cu\n0.000000 0.500000 0.000000 Cu\n0.499999 -0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 Cu\n0.761001 0.782885 0.522005 O\n0.760877 0.238997 0.977994 O\n0.217114 0.238997 0.977994 O\n0.238997 0.217115 0.477994 O\n0.238997 0.760879 0.477994 O\n0.239121 0.761003 0.022006 O\n0.761001 0.239121 0.522005 O\n0.782884 0.761003 0.022006 O\n",
"nsites": 14,
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"elements": [
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],
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"volume": 147.25876692738836,
"volume_molar": 6.3343787327197525,
"formula_full": "Zn2 Cu4 O8",
"formula_reduced": "Zn(CuO2)2",
"formula_anonymous": "AB2C4",
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"spacegroup": 227
},
{
"id": "jvasp-99276",
"created_at": "2022-09-04T14:36:20.021680Z",
"updated_at": "2022-09-04T14:36:20.021692Z",
"structure_string": "Si4 O8\n1.0\n4.300199 -0.012187 -0.186557\n0.012530 4.268905 0.005724\n0.372337 -0.010157 6.859759\nSi O\n4 8\ndirect\n0.795265 0.961284 0.063019 Si\n0.708199 0.624079 0.439812 Si\n0.295295 0.038721 0.563014 Si\n0.208139 0.375906 0.939787 Si\n0.103688 0.253778 0.719113 O\n0.554970 0.205002 -0.051613 O\n0.043500 0.726595 -0.059078 O\n0.544343 -0.223934 0.638743 O\n0.603726 0.746236 0.219143 O\n0.543560 0.273397 0.440933 O\n0.044302 0.223935 0.138726 O\n0.055020 -0.205007 0.448396 O\n",
"nsites": 12,
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"elements": [
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"density_atomic": 0.09506954632692106,
"volume": 126.22338554908967,
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"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.4888252000000004,
"spacegroup": 7
},
{
"id": "jvasp-46157",
"created_at": "2022-09-04T14:38:01.042848Z",
"updated_at": "2022-09-04T14:38:01.042873Z",
"structure_string": "Mg4 Co2 O8\n1.0\n-0.000000 4.191373 4.191373\n4.191373 -0.000000 4.191373\n4.191373 4.191373 -0.000000\nMg Co O\n4 2 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n0.500000 0.500000 0.500000 Mg\n0.125000 0.125000 0.125000 Co\n0.874999 0.874999 0.874999 Co\n0.251806 0.251806 0.251806 O\n0.744580 0.251806 0.251806 O\n0.748193 0.748193 0.255419 O\n0.748193 0.255419 0.748193 O\n0.251806 0.744580 0.251806 O\n0.251806 0.251806 0.744580 O\n0.255419 0.748193 0.748193 O\n0.748193 0.748193 0.748193 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 3.8685443639641335,
"density_atomic": 0.09506685038333487,
"volume": 147.2647925491196,
"volume_molar": 6.334637926592839,
"formula_full": "Mg4 Co2 O8",
"formula_reduced": "Mg2CoO4",
"formula_anonymous": "AB2C4",
"energy_above_hull": 1.540284714285714,
"spacegroup": 227
},
{
"id": "jvasp-34291",
"created_at": "2022-09-04T14:37:13.415396Z",
"updated_at": "2022-09-04T14:37:13.415427Z",
"structure_string": "Si4 O8\n1.0\n0.000000 4.304160 0.011656\n4.268538 0.000000 0.000000\n0.000000 -4.209095 -6.882113\nSi O\n4 8\ndirect\n0.305855 0.124101 0.880652 Si\n0.016182 0.538715 0.003894 Si\n0.016181 0.461285 0.503893 Si\n0.305856 0.875899 0.380652 Si\n0.980797 0.246210 0.660023 O\n0.340897 0.723954 0.579579 O\n0.340898 0.276046 0.079579 O\n0.661292 0.704977 0.389257 O\n0.142339 0.773389 0.881783 O\n0.142340 0.226611 0.381783 O\n0.980798 0.753790 0.160023 O\n0.661291 0.295024 0.889257 O\n",
"nsites": 12,
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"elements": [
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"density": 3.1615542361865656,
"density_atomic": 0.09506305958762622,
"volume": 126.23199854974968,
"volume_molar": 6.334890530689236,
"formula_full": "Si4 O8",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.4890085333333336,
"spacegroup": 7
}
]
}