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{
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"results": [
{
"id": "jvasp-45596",
"created_at": "2022-09-04T14:37:28.239301Z",
"updated_at": "2022-09-04T14:37:28.239327Z",
"structure_string": "Mg2 Mn2 Ge4 O12\n1.0\n5.160758 -0.235039 0.900311\n1.045920 6.601814 0.573197\n-0.327658 -0.088912 6.700088\nMg Mn Ge O\n2 2 4 12\ndirect\n0.750000 0.272505 0.727495 Mg\n0.250000 0.727495 0.272505 Mg\n0.750000 0.906036 0.093964 Mn\n0.250000 0.093964 0.906037 Mn\n0.787453 0.396634 0.207826 Ge\n0.712548 0.792173 0.603366 Ge\n0.212548 0.603366 0.792174 Ge\n0.287452 0.207826 0.396634 Ge\n0.638363 0.976992 0.785503 O\n0.861637 0.214498 0.023007 O\n0.611087 0.624066 0.146132 O\n0.888913 0.853868 0.375934 O\n0.388913 0.375934 0.853869 O\n0.899422 0.567553 0.709637 O\n0.100578 0.432447 0.290364 O\n0.399422 0.709636 0.567554 O\n0.138363 0.785502 0.976993 O\n0.600578 0.290363 0.432447 O\n0.111087 0.146132 0.624066 O\n0.361637 0.023007 0.214498 O\n",
"nsites": 20,
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"elements": [
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"density": 4.586405350729803,
"density_atomic": 0.0861725522270791,
"volume": 232.0924642837159,
"volume_molar": 6.988467446259049,
"formula_full": "Mg2 Mn2 Ge4 O12",
"formula_reduced": "MgMn(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.132334919137931,
"spacegroup": 15
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{
"id": "jvasp-56196",
"created_at": "2022-09-04T14:37:28.275431Z",
"updated_at": "2022-09-04T14:37:28.275451Z",
"structure_string": "Ba2 Ce2 I8\n1.0\n7.360164 -0.027913 0.006145\n-1.859164 8.764542 -0.006050\n-2.755773 -4.362868 7.528245\nBa Ce I\n2 2 8\ndirect\n0.384666 0.634691 0.269487 Ba\n0.615335 0.365310 0.730514 Ba\n0.748604 0.998607 0.997204 Ce\n0.251397 0.001393 0.002797 Ce\n0.354410 0.639319 0.869803 I\n0.645591 0.360681 0.130199 I\n0.984535 0.769463 0.130182 I\n0.648374 0.058639 0.349338 I\n0.799120 0.709419 0.650613 I\n0.200881 0.290581 0.349388 I\n0.351627 0.941361 0.650663 I\n0.015466 0.230538 0.869820 I\n",
"nsites": 12,
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"elements": [
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"Ce",
"I"
],
"chemical_system": "Ba-Ce-I",
"density": 5.373018404726419,
"density_atomic": 0.024729602996278497,
"volume": 485.2483884114862,
"volume_molar": 24.35195082147602,
"formula_full": "Ba2 Ce2 I8",
"formula_reduced": "BaCeI4",
"formula_anonymous": "ABC4",
"energy_above_hull": 0.0,
"spacegroup": 15
},
{
"id": "jvasp-11616",
"created_at": "2022-09-04T14:37:28.338392Z",
"updated_at": "2022-09-04T14:37:28.338425Z",
"structure_string": "Ca2 Ti2 F10\n1.0\n5.303656 0.016153 1.920978\n1.149965 5.177509 1.920978\n-0.003666 -0.002951 7.718675\nCa Ti F\n2 2 10\ndirect\n0.456772 0.543228 0.750001 Ca\n0.543229 0.456771 0.250000 Ca\n0.000000 0.000000 0.000000 Ti\n-0.000000 0.000000 0.500000 Ti\n0.204798 0.255058 0.879569 F\n0.744943 0.795201 0.620432 F\n0.795203 0.744942 0.120432 F\n0.255058 0.204799 0.379569 F\n0.093184 0.906816 0.750001 F\n0.906817 0.093183 0.250000 F\n0.286342 0.684824 0.469672 F\n0.315176 0.713658 0.030329 F\n0.713659 0.315175 0.530329 F\n0.684824 0.286342 0.969672 F\n",
"nsites": 14,
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"elements": [
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"Ti",
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],
"chemical_system": "Ca-F-Ti",
"density": 2.867561959927658,
"density_atomic": 0.06607849794965232,
"volume": 211.8692227336512,
"volume_molar": 9.113616300098853,
"formula_full": "Ca2 Ti2 F10",
"formula_reduced": "CaTiF5",
"formula_anonymous": "ABC5",
"energy_above_hull": 1.4285714285966478e-06,
"spacegroup": 15
},
{
"id": "jvasp-43301",
"created_at": "2022-09-04T14:37:28.846759Z",
"updated_at": "2022-09-04T14:37:28.846775Z",
"structure_string": "Li2 Mn2 O4\n1.0\n2.901181 -0.144110 0.122266\n-1.575394 2.728661 -0.244532\n0.421500 -0.730059 10.006504\nLi Mn O\n2 2 4\ndirect\n0.325662 0.849848 0.247732 Li\n0.674338 0.524186 0.747732 Li\n0.499440 0.687332 0.497775 Mn\n0.500560 0.187892 0.997775 Mn\n0.134117 0.525229 0.883827 O\n0.867018 0.850657 0.111727 O\n0.132983 0.983640 0.611726 O\n0.865883 0.391111 0.383828 O\n",
"nsites": 8,
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"elements": [
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],
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"density": 4.078696072038466,
"density_atomic": 0.10465720371643812,
"volume": 76.4400319893457,
"volume_molar": 5.754157904234282,
"formula_full": "Li2 Mn2 O4",
"formula_reduced": "LiMnO2",
"formula_anonymous": "ABC2",
"energy_above_hull": 1.9467110603448277,
"spacegroup": 15
},
{
"id": "jvasp-39990",
"created_at": "2022-09-04T14:37:28.386246Z",
"updated_at": "2022-09-04T14:37:28.386266Z",
"structure_string": "Cu2 H12 Br2 N4\n1.0\n-2.430667 0.000024 5.176654\n6.827289 -0.000126 0.152849\n3.413528 6.324428 0.076399\nCu H Br N\n2 12 2 4\ndirect\n-0.000023 -0.000008 -0.000036 Cu\n0.499977 -0.000044 0.000035 Cu\n0.212996 0.825218 0.770508 H\n0.286999 0.404254 0.770503 H\n0.513614 0.860519 0.743481 H\n0.986401 0.396013 0.743481 H\n0.411963 0.092028 0.617617 H\n0.088027 0.290396 0.617571 H\n0.911974 0.709655 0.382381 H\n0.013620 0.604015 0.256503 H\n0.486405 0.139494 0.256532 H\n0.713001 0.595736 0.229485 H\n0.787004 0.174761 0.229504 H\n0.588036 0.907976 0.382428 H\n0.250008 0.365908 0.268183 Br\n0.750001 0.634082 0.731816 Br\n0.098166 0.302485 0.757174 N\n0.598171 0.059662 0.242832 N\n0.901830 0.697532 0.242793 N\n0.401825 0.940322 0.757198 N\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Br-Cu-H-N",
"density": 2.6099965140497123,
"density_atomic": 0.08854528933044621,
"volume": 225.87311139004905,
"volume_molar": 6.801198353450173,
"formula_full": "Cu2 H12 Br2 N4",
"formula_reduced": "CuH6BrN2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 2.9852331055,
"spacegroup": 15
},
{
"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,
"nelements": 4,
"elements": [
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"O"
],
"chemical_system": "Ca-Ge-Mn-O",
"density": 4.433791249978529,
"density_atomic": 0.07939790326557683,
"volume": 251.89582063776052,
"volume_molar": 7.5847604436815335,
"formula_full": "Ca2 Mn2 Ge4 O12",
"formula_reduced": "CaMn(GeO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-27674",
"created_at": "2022-09-04T14:37:28.491050Z",
"updated_at": "2022-09-04T14:37:28.491059Z",
"structure_string": "Mg2 Sn2 Ge4 O12\n1.0\n5.197004 -0.274653 0.865179\n1.052122 7.026315 0.348148\n-0.459401 -0.336348 7.090352\nMg Sn Ge O\n2 2 4 12\ndirect\n0.750000 0.299055 0.700945 Mg\n0.250000 0.700944 0.299056 Mg\n0.749999 0.886138 0.113862 Sn\n0.250000 0.113861 0.886139 Sn\n0.795108 0.400362 0.202297 Ge\n0.704891 0.797703 0.599639 Ge\n0.204891 0.599638 0.797704 Ge\n0.295108 0.202296 0.400362 Ge\n0.644064 0.019050 0.712032 O\n0.855935 0.287968 0.980950 O\n0.606044 0.615848 0.185397 O\n0.893954 0.814603 0.384152 O\n0.393955 0.384151 0.814603 O\n0.887227 0.596273 0.708160 O\n0.112773 0.403726 0.291841 O\n0.387227 0.708159 0.596274 O\n0.144064 0.712032 0.019051 O\n0.612772 0.291841 0.403726 O\n0.106045 0.185396 0.615848 O\n0.355936 0.980949 0.287968 O\n",
"nsites": 20,
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"elements": [
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"Ge",
"O"
],
"chemical_system": "Ge-Mg-O-Sn",
"density": 4.832536408260755,
"density_atomic": 0.07572954921298838,
"volume": 264.0977030478586,
"volume_molar": 7.952167710734427,
"formula_full": "Mg2 Sn2 Ge4 O12",
"formula_reduced": "MgSn(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.683948365,
"spacegroup": 15
},
{
"id": "jvasp-27672",
"created_at": "2022-09-04T14:37:28.497461Z",
"updated_at": "2022-09-04T14:37:28.497488Z",
"structure_string": "Ca2 Sn2 Ge4 O12\n1.0\n5.444647 -0.168421 1.036705\n1.204478 7.177242 0.698397\n-0.276802 -0.038107 7.305701\nCa Sn Ge O\n2 2 4 12\ndirect\n0.750001 0.329923 0.670076 Ca\n0.250001 0.670076 0.329924 Ca\n0.750001 0.892404 0.107596 Sn\n0.250001 0.107596 0.892403 Sn\n0.776146 0.394382 0.184789 Ge\n0.723856 0.815211 0.605618 Ge\n0.223856 0.605617 0.815211 Ge\n0.276145 0.184789 0.394382 Ge\n0.642274 0.022699 0.712192 O\n0.857728 0.287807 0.977300 O\n0.632894 0.623716 0.159343 O\n0.867108 0.840657 0.376284 O\n0.367108 0.376284 0.840657 O\n0.962957 0.626005 0.682312 O\n0.037044 0.373995 0.317687 O\n0.462957 0.682313 0.626005 O\n0.142274 0.712193 0.022700 O\n0.537044 0.317687 0.373994 O\n0.132893 0.159343 0.623716 O\n0.357727 0.977300 0.287807 O\n",
"nsites": 20,
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"elements": [
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],
"chemical_system": "Ca-Ge-O-Sn",
"density": 4.59483788576498,
"density_atomic": 0.06916576562928352,
"volume": 289.160393411916,
"volume_molar": 8.706822956717673,
"formula_full": "Ca2 Sn2 Ge4 O12",
"formula_reduced": "CaSn(GeO3)2",
"formula_anonymous": "ABC2D6",
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"spacegroup": 15
},
{
"id": "jvasp-27668",
"created_at": "2022-09-04T14:37:28.584889Z",
"updated_at": "2022-09-04T14:37:28.584923Z",
"structure_string": "Zn2 Cu2 Ge4 O12\n1.0\n5.098079 -0.100326 1.033371\n1.224340 6.629853 0.574927\n-0.163011 -0.127959 6.763251\nZn Cu Ge O\n2 2 4 12\ndirect\n0.750000 0.264963 0.735036 Zn\n0.250000 0.735036 0.264964 Zn\n0.750000 0.904996 0.095003 Cu\n0.250000 0.095003 0.904997 Cu\n0.787436 0.392831 0.206639 Ge\n0.712565 0.793360 0.607169 Ge\n0.212565 0.607168 0.793361 Ge\n0.287436 0.206639 0.392831 Ge\n0.622678 0.976937 0.796287 O\n0.877323 0.203713 0.023062 O\n0.615289 0.624940 0.137217 O\n0.884712 0.862783 0.375059 O\n0.384712 0.375058 0.862784 O\n0.911325 0.573475 0.707718 O\n0.088675 0.426524 0.292283 O\n0.411325 0.707717 0.573476 O\n0.122678 0.796286 0.976938 O\n0.588675 0.292282 0.426524 O\n0.115289 0.137216 0.624941 O\n0.377323 0.023062 0.203713 O\n",
"nsites": 20,
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"elements": [
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],
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"density": 5.3282296991192934,
"density_atomic": 0.08666836270720835,
"volume": 230.76471477332487,
"volume_molar": 6.948487974031069,
"formula_full": "Zn2 Cu2 Ge4 O12",
"formula_reduced": "ZnCu(GeO3)2",
"formula_anonymous": "ABC2D6",
"energy_above_hull": 1.539904375,
"spacegroup": 15
},
{
"id": "jvasp-10343",
"created_at": "2022-09-04T14:37:28.793894Z",
"updated_at": "2022-09-04T14:37:28.793917Z",
"structure_string": "Co2 Ge4 O12\n1.0\n5.227163 0.139855 1.324593\n1.520990 6.341710 0.841752\n0.236595 0.085393 6.570843\nCo Ge O\n2 4 12\ndirect\n0.750000 0.920226 0.079773 Co\n0.250001 0.079772 0.920226 Co\n0.771823 0.390411 0.197311 Ge\n0.728178 0.802687 0.609588 Ge\n0.228178 0.609588 0.802687 Ge\n0.271823 0.197311 0.390411 Ge\n0.631455 0.985142 0.820801 O\n0.868546 0.179197 0.014857 O\n0.762797 0.641796 0.051701 O\n0.737203 0.948298 0.358204 O\n0.237204 0.358204 0.948297 O\n0.568045 0.594122 0.677859 O\n-0.068044 0.322140 0.405877 O\n0.131455 0.820801 0.985142 O\n0.068045 0.677860 0.594122 O\n0.431956 0.405877 0.322139 O\n0.262798 0.051701 0.641796 O\n0.368546 0.014857 0.179198 O\n",
"nsites": 18,
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"elements": [
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"Ge",
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],
"chemical_system": "Co-Ge-O",
"density": 4.653384355780832,
"density_atomic": 0.08401131232837686,
"volume": 214.25686019095863,
"volume_molar": 7.168249838142185,
"formula_full": "Co2 Ge4 O12",
"formula_reduced": "Co(GeO3)2",
"formula_anonymous": "AB2C6",
"energy_above_hull": 2.3976270888888886,
"spacegroup": 15
},
{
"id": "jvasp-46547",
"created_at": "2022-09-04T14:37:29.364741Z",
"updated_at": "2022-09-04T14:37:29.364761Z",
"structure_string": "Li4 Cr2 O6\n1.0\n2.551799 4.211753 0.019883\n-2.551799 4.211753 -0.019883\n-1.936092 0.000000 4.569256\nLi Cr O\n4 2 6\ndirect\n0.246146 0.263175 0.491305 Li\n0.572328 0.589764 0.491555 Li\n0.410236 0.427671 0.991556 Li\n0.736824 0.753853 0.991305 Li\n0.900509 0.917532 0.491232 Cr\n0.082468 0.099490 0.991233 Cr\n0.284408 0.861756 0.751838 O\n0.138243 0.715592 0.251838 O\n0.991502 0.508510 0.741265 O\n0.698666 0.155213 0.730605 O\n0.491489 0.008498 0.241265 O\n0.844786 0.301333 0.230604 O\n",
"nsites": 12,
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"elements": [
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],
"chemical_system": "Cr-Li-O",
"density": 3.837921795077169,
"density_atomic": 0.12177690327388811,
"volume": 98.54085362156756,
"volume_molar": 4.945224092663629,
"formula_full": "Li4 Cr2 O6",
"formula_reduced": "Li2CrO3",
"formula_anonymous": "AB2C3",
"energy_above_hull": 2.107339650000001,
"spacegroup": 15
},
{
"id": "jvasp-56206",
"created_at": "2022-09-04T14:37:29.597230Z",
"updated_at": "2022-09-04T14:37:29.597252Z",
"structure_string": "Ni8 B6\n1.0\n3.962729 -0.018811 0.720429\n0.946347 3.848115 0.720429\n-0.048110 -0.037528 7.868730\nNi B\n8 6\ndirect\n0.225619 0.363328 0.290010 Ni\n0.636673 0.774382 0.209990 Ni\n0.203062 0.705676 0.991629 Ni\n0.363328 0.225619 0.790010 Ni\n0.705676 0.203061 0.491629 Ni\n0.796939 0.294325 0.008371 Ni\n0.294325 0.796940 0.508371 Ni\n0.774382 0.636673 0.709990 Ni\n0.846706 0.689340 0.439193 B\n0.689340 0.846706 0.939193 B\n0.310661 0.153294 0.060807 B\n0.920238 0.079762 0.750000 B\n0.153295 0.310660 0.560807 B\n0.079763 0.920238 0.250000 B\n",
"nsites": 14,
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"elements": [
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],
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"density": 7.3738424903833115,
"density_atomic": 0.11633104198830488,
"volume": 120.34620992570035,
"volume_molar": 5.176727257893405,
"formula_full": "Ni8 B6",
"formula_reduced": "Ni4B3",
"formula_anonymous": "A3B4",
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"spacegroup": 15
}
]
}