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{
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"results": [
{
"id": "jvasp-9434",
"created_at": "2022-09-04T14:37:19.750160Z",
"updated_at": "2022-09-04T14:37:19.750189Z",
"structure_string": "Nd4 Cu4 Se8\n1.0\n0.000000 6.717777 0.007594\n7.510783 0.000000 0.000000\n0.000000 -0.826075 -7.177131\nNd Cu Se\n4 4 8\ndirect\n0.307459 0.545557 0.700597 Nd\n0.692542 0.045557 0.799404 Nd\n0.692542 0.454443 0.299404 Nd\n0.307459 0.954443 0.200597 Nd\n0.933410 0.838395 0.455403 Cu\n0.066592 0.161604 0.544597 Cu\n0.933410 0.661604 0.955403 Cu\n0.066591 0.338395 0.044597 Cu\n0.581458 0.723914 0.999027 Se\n0.581457 0.776086 0.499027 Se\n0.418544 0.223914 0.500974 Se\n0.418544 0.276086 0.000974 Se\n0.100682 0.610262 0.280927 Se\n0.899319 0.110262 0.219074 Se\n0.899319 0.389738 0.719074 Se\n0.100683 0.889738 0.780927 Se\n",
"nsites": 16,
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],
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"density": 6.708700266201974,
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"volume": 362.0805204415254,
"volume_molar": 13.62812412845577,
"formula_full": "Nd4 Cu4 Se8",
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"spacegroup": 14
},
{
"id": "jvasp-43948",
"created_at": "2022-09-04T14:37:20.047811Z",
"updated_at": "2022-09-04T14:37:20.047837Z",
"structure_string": "Li4 Mn2 F8\n1.0\n0.000000 5.745849 0.038219\n5.377519 0.000000 0.000000\n0.000000 -2.774867 -5.425313\nLi Mn F\n4 2 8\ndirect\n0.445124 0.720058 0.542612 Li\n0.054875 0.220058 0.457387 Li\n0.945124 0.779942 0.542612 Li\n0.554875 0.279942 0.457387 Li\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 -0.000000 Mn\n0.138014 0.892487 0.385055 F\n0.644782 0.804515 0.871822 F\n0.361985 0.392487 0.614944 F\n0.855217 0.304515 0.128177 F\n0.144782 0.695485 0.871822 F\n0.638014 0.607513 0.385055 F\n0.355217 0.195485 0.128178 F\n0.861985 0.107513 0.614944 F\n",
"nsites": 14,
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"elements": [
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"Mn",
"F"
],
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"density_atomic": 0.08380059290862947,
"volume": 167.06325712115972,
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"formula_full": "Li4 Mn2 F8",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
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"spacegroup": 14
},
{
"id": "jvasp-11445",
"created_at": "2022-09-04T14:37:19.857970Z",
"updated_at": "2022-09-04T14:37:19.857995Z",
"structure_string": "Pr4 Cu4 S8\n1.0\n0.000000 6.532276 0.008872\n7.267592 0.000000 0.000000\n0.000000 -0.922092 -6.871804\nPr Cu S\n4 4 8\ndirect\n0.809968 0.949519 0.199640 Pr\n0.190033 0.449519 0.300360 Pr\n0.190033 0.050481 0.800360 Pr\n0.809968 0.550481 0.699639 Pr\n0.427689 0.664097 0.951910 Cu\n0.572311 0.335903 0.048090 Cu\n0.572312 0.164097 0.548089 Cu\n0.427689 0.835903 0.451910 Cu\n0.086509 0.725665 0.999922 S\n0.913492 0.225666 0.500077 S\n0.913492 0.274334 0.000077 S\n0.086509 0.774334 0.499923 S\n0.407845 0.113648 0.221081 S\n0.407845 0.386352 0.721081 S\n0.592156 0.886352 0.778919 S\n0.592156 0.613648 0.278919 S\n",
"nsites": 16,
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],
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"density": 5.469428989245787,
"density_atomic": 0.04905387392187904,
"volume": 326.17199663946764,
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"formula_full": "Pr4 Cu4 S8",
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"spacegroup": 14
},
{
"id": "jvasp-10180",
"created_at": "2022-09-04T14:37:20.021729Z",
"updated_at": "2022-09-04T14:37:20.021759Z",
"structure_string": "Li4 Sm4 O8\n1.0\n0.000000 5.687715 -0.009575\n6.016495 0.000000 0.000000\n0.000000 -1.252168 -5.561136\nLi Sm O\n4 4 8\ndirect\n0.675189 0.360689 0.661560 Li\n0.324810 0.639310 0.338442 Li\n0.175189 0.139311 0.661559 Li\n0.824810 0.860689 0.338442 Li\n0.195745 0.569722 0.798909 Sm\n0.304254 0.069722 0.201092 Sm\n0.804254 0.430278 0.201092 Sm\n0.695745 0.930277 0.798910 Sm\n0.293875 0.867500 0.571892 O\n0.793875 0.632499 0.571892 O\n0.206125 0.367501 0.428110 O\n0.706124 0.132499 0.428110 O\n0.516047 0.738409 0.086500 O\n0.983952 0.238410 0.913502 O\n0.483952 0.261590 0.913502 O\n0.016047 0.761590 0.086500 O\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Li",
"Sm",
"O"
],
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"density": 6.604649142401965,
"density_atomic": 0.08404473078091577,
"volume": 190.3748141178311,
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"formula_full": "Li4 Sm4 O8",
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"spacegroup": 14
},
{
"id": "jvasp-34165",
"created_at": "2022-09-04T14:37:27.446352Z",
"updated_at": "2022-09-04T14:37:27.446376Z",
"structure_string": "Na6 Y2 Cl12\n1.0\n0.000000 6.753916 -0.026948\n7.261379 0.000000 0.000000\n0.000000 -6.596454 -10.071436\nNa Y Cl\n6 2 12\ndirect\n0.500001 0.500000 0.500000 Na\n0.500000 0.000000 0.000000 Na\n0.289839 0.913732 0.257472 Na\n0.710162 0.413732 0.242529 Na\n0.710162 0.086268 0.742529 Na\n0.289840 0.586268 0.757472 Na\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.094919 0.563039 0.241706 Cl\n0.905083 0.063039 0.258294 Cl\n0.612094 0.179719 0.431183 Cl\n0.387908 0.679720 0.068818 Cl\n0.387908 0.820281 0.568818 Cl\n0.247529 0.308313 0.579282 Cl\n0.752473 0.691688 0.420719 Cl\n0.752473 0.808313 0.920719 Cl\n0.247528 0.191688 0.079282 Cl\n0.094919 0.936962 0.741706 Cl\n0.612094 0.320281 0.931183 Cl\n0.905083 0.436961 0.758295 Cl\n",
"nsites": 20,
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"elements": [
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"Y",
"Cl"
],
"chemical_system": "Cl-Na-Y",
"density": 2.485288838894259,
"density_atomic": 0.040385956690307104,
"volume": 495.22164730098206,
"volume_molar": 14.91147233722794,
"formula_full": "Na6 Y2 Cl12",
"formula_reduced": "Na3YCl6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 14
},
{
"id": "jvasp-42983",
"created_at": "2022-09-04T14:37:27.202337Z",
"updated_at": "2022-09-04T14:37:27.202357Z",
"structure_string": "Na12 Co4 O12\n1.0\n0.000000 6.077555 -0.007087\n7.630060 0.000000 0.000000\n0.000000 -5.990251 -8.889366\nNa Co O\n12 4 12\ndirect\n0.609852 0.730962 0.727037 Na\n0.966759 0.842822 0.071681 Na\n0.201757 0.967047 0.456650 Na\n0.798244 0.467047 0.043350 Na\n0.390150 0.230962 0.772964 Na\n0.033242 0.342822 0.428320 Na\n0.966760 0.657178 0.571681 Na\n0.609852 0.769038 0.227036 Na\n0.201757 0.532953 0.956650 Na\n0.798245 0.032953 0.543351 Na\n0.033242 0.157178 0.928320 Na\n0.390149 0.269038 0.272964 Na\n0.711794 0.350701 0.644405 Co\n0.288208 0.850701 0.855596 Co\n0.711794 0.149299 0.144404 Co\n0.288207 0.649299 0.355596 Co\n0.750574 0.422188 0.814214 O\n0.437354 0.221977 0.509193 O\n0.981663 0.138077 0.123394 O\n0.018338 0.638077 0.376606 O\n0.562648 0.721977 0.990807 O\n0.249428 0.922188 0.685787 O\n0.750574 0.077812 0.314213 O\n0.437354 0.278023 0.009193 O\n0.981664 0.361923 0.623394 O\n0.018338 0.861923 0.876607 O\n0.562648 0.778023 0.490807 O\n0.249427 0.577812 0.185787 O\n",
"nsites": 28,
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"elements": [
"Na",
"Co",
"O"
],
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"density": 2.832095498765366,
"density_atomic": 0.06787178350568873,
"volume": 412.5425700306396,
"volume_molar": 8.872819379345248,
"formula_full": "Na12 Co4 O12",
"formula_reduced": "Na3CoO3",
"formula_anonymous": "AB3C3",
"energy_above_hull": 1.1660097714285715,
"spacegroup": 14
},
{
"id": "jvasp-59825",
"created_at": "2022-09-04T14:37:27.705896Z",
"updated_at": "2022-09-04T14:37:27.705917Z",
"structure_string": "Mg4 V4 P8 O28\n1.0\n0.000000 7.052286 -0.006834\n8.465844 0.000000 0.000000\n0.000000 -3.612573 -8.333942\nMg V P O\n4 4 8 28\ndirect\n0.696067 0.942614 0.817366 Mg\n0.303934 0.442614 0.682633 Mg\n0.696067 0.557385 0.317366 Mg\n0.303934 0.057385 0.182633 Mg\n0.235365 0.074409 0.607479 V\n0.764636 0.925591 0.392520 V\n0.764636 0.574409 0.892520 V\n0.235365 0.425591 0.107479 V\n0.938322 0.268651 0.755170 P\n0.469981 0.721814 0.533292 P\n0.938322 0.231349 0.255170 P\n0.469981 0.778186 0.033292 P\n0.061679 0.768650 0.744829 P\n0.530020 0.221814 0.966707 P\n0.061679 0.731349 0.244829 P\n0.530019 0.278186 0.466707 P\n0.880753 0.112040 0.804361 O\n0.119121 0.237021 0.200906 O\n0.516611 0.910242 0.158319 O\n0.377175 0.224748 0.049004 O\n0.622826 0.775251 0.950995 O\n0.483389 0.410242 0.341680 O\n0.516611 0.589757 0.658319 O\n0.880753 0.387960 0.304361 O\n0.880879 0.737020 0.299093 O\n0.546794 0.115250 0.398859 O\n0.026611 0.599282 0.120758 O\n0.453207 0.884750 0.601140 O\n0.749788 0.331992 0.596233 O\n0.973389 0.099283 0.379241 O\n0.880879 0.762979 0.799093 O\n0.973389 0.400717 0.879241 O\n0.026611 0.900717 0.620758 O\n0.377175 0.275252 0.549004 O\n0.483390 0.089758 0.841680 O\n0.453207 0.615250 0.101140 O\n0.622826 0.724748 0.450996 O\n0.250213 0.831992 0.903766 O\n0.546794 0.384750 0.898859 O\n0.119248 0.887960 0.195639 O\n0.119248 0.612040 0.695639 O\n0.749788 0.168007 0.096233 O\n0.119122 0.262979 0.700906 O\n0.250213 0.668007 0.403766 O\n",
"nsites": 44,
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"elements": [
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],
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"density": 3.325112542844914,
"density_atomic": 0.08839335815354535,
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"formula_full": "Mg4 V4 P8 O28",
"formula_reduced": "MgVP2O7",
"formula_anonymous": "ABC2D7",
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"spacegroup": 14
},
{
"id": "jvasp-9103",
"created_at": "2022-09-04T14:37:27.887792Z",
"updated_at": "2022-09-04T14:37:27.887822Z",
"structure_string": "N4 O8\n1.0\n0.000000 5.905969 0.035048\n4.612273 0.000000 0.000000\n0.000000 -3.116986 -5.637535\nN O\n4 8\ndirect\n0.164400 0.006218 0.018406 N\n0.835600 0.506217 0.481594 N\n0.835599 0.993782 0.981594 N\n0.164400 0.493782 0.518407 N\n0.290126 0.206587 0.138967 O\n0.709874 0.706586 0.361033 O\n0.709874 0.793413 0.861033 O\n0.290126 0.293413 0.638968 O\n0.205409 0.811314 0.916975 O\n0.794591 0.311315 0.583026 O\n0.794591 0.188685 0.083026 O\n0.205409 0.688685 0.416974 O\n",
"nsites": 12,
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"elements": [
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],
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"volume": 153.0622590714034,
"volume_molar": 7.681353909763151,
"formula_full": "N4 O8",
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"spacegroup": 14
},
{
"id": "jvasp-59787",
"created_at": "2022-09-04T14:37:27.981811Z",
"updated_at": "2022-09-04T14:37:27.981835Z",
"structure_string": "Fe12 S12\n1.0\n0.000000 6.545881 0.012386\n5.665324 0.000000 0.000000\n0.000000 -0.167124 -7.981970\nFe S\n12 12\ndirect\n0.540695 0.727634 0.076641 Fe\n0.092418 0.299255 0.563194 Fe\n0.092418 0.200745 0.063194 Fe\n0.907583 0.700745 0.436806 Fe\n0.825571 0.207991 0.787727 Fe\n0.174429 0.707991 0.712272 Fe\n0.907583 0.799254 0.936806 Fe\n0.825571 0.292009 0.287727 Fe\n0.540695 0.772364 0.576641 Fe\n0.459305 0.272365 0.923359 Fe\n0.459305 0.227635 0.423359 Fe\n0.174429 0.792008 0.212272 Fe\n0.871375 0.933757 0.188119 S\n0.128625 0.433757 0.311881 S\n0.242132 0.914591 0.477320 S\n0.757868 0.414591 0.022680 S\n0.757868 0.085409 0.522680 S\n0.407200 0.426319 0.661743 S\n0.592801 0.926318 0.838257 S\n0.592801 0.573680 0.338257 S\n0.407199 0.073681 0.161743 S\n0.871376 0.566242 0.688119 S\n0.242133 0.585408 0.977320 S\n0.128625 0.066242 0.811881 S\n",
"nsites": 24,
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],
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"volume": 295.99593243772324,
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"formula_full": "Fe12 S12",
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"spacegroup": 14
},
{
"id": "jvasp-21274",
"created_at": "2022-09-04T14:37:28.044934Z",
"updated_at": "2022-09-04T14:37:28.044960Z",
"structure_string": "Ca6 Te2 O12\n1.0\n0.000000 5.600326 -0.005910\n5.852534 0.000000 0.000000\n0.000000 -5.557204 -8.067308\nCa Te O\n6 2 12\ndirect\n0.728554 0.555594 0.745003 Ca\n0.271448 0.055595 0.754998 Ca\n0.271447 0.444405 0.254997 Ca\n0.728554 0.944405 0.245003 Ca\n0.500000 0.500000 0.000000 Ca\n0.500001 0.000000 0.500000 Ca\n0.000001 0.500000 0.500000 Te\n0.000000 0.000000 0.000000 Te\n0.889876 0.555781 0.274095 O\n0.110125 0.055782 0.225905 O\n0.334178 0.178774 0.050678 O\n0.665823 0.678774 0.449322 O\n0.665824 0.821225 0.949322 O\n0.241418 0.724007 0.071087 O\n0.758584 0.275992 0.928914 O\n0.241418 0.775992 0.571087 O\n0.889877 0.944218 0.774095 O\n0.758583 0.224007 0.428913 O\n0.334178 0.321225 0.550678 O\n0.110126 0.444218 0.725906 O\n",
"nsites": 20,
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"elements": [
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"density": 4.31540817535655,
"density_atomic": 0.0755837630350103,
"volume": 264.6070954516518,
"volume_molar": 7.967505874523014,
"formula_full": "Ca6 Te2 O12",
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"formula_anonymous": "AB3C6",
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"spacegroup": 14
},
{
"id": "jvasp-11451",
"created_at": "2022-09-04T14:37:28.191476Z",
"updated_at": "2022-09-04T14:37:28.191502Z",
"structure_string": "Np4 Cu4 Se8\n1.0\n0.000000 6.611867 -0.000798\n7.366911 0.000000 0.000000\n0.000000 -0.886610 -7.054037\nNp Cu Se\n4 4 8\ndirect\n0.307336 0.951048 0.203443 Np\n0.307336 0.548951 0.703443 Np\n0.692665 0.048951 0.796558 Np\n0.692665 0.451049 0.296557 Np\n0.064007 0.337551 0.038460 Cu\n0.935993 0.837551 0.461540 Cu\n0.935993 0.662449 0.961541 Cu\n0.064007 0.162449 0.538460 Cu\n0.583038 0.770674 0.501817 Se\n0.102274 0.609396 0.288364 Se\n0.416962 0.270674 0.998184 Se\n0.416962 0.229326 0.498184 Se\n0.897727 0.390604 0.711637 Se\n0.897727 0.109396 0.211637 Se\n0.102274 0.890603 0.788364 Se\n0.583038 0.729326 0.001816 Se\n",
"nsites": 16,
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"volume": 343.60055249216975,
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"formula_full": "Np4 Cu4 Se8",
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{
"id": "jvasp-57587",
"created_at": "2022-09-04T14:37:28.207384Z",
"updated_at": "2022-09-04T14:37:28.207410Z",
"structure_string": "Na6 Fe2 F12\n1.0\n0.000000 5.418220 -0.005819\n5.679893 0.000000 0.000000\n0.000000 -0.046124 -7.805712\nNa Fe F\n6 2 12\ndirect\n0.769529 0.076062 0.497264 Na\n0.230472 0.576062 0.502736 Na\n0.730504 0.948347 0.002707 Na\n0.269496 0.448347 0.997292 Na\n0.749991 0.512212 0.250009 Na\n0.250009 0.012212 0.749991 Na\n0.250019 0.012195 0.249994 Fe\n0.749981 0.512195 0.750006 Fe\n0.366476 0.962876 0.474562 F\n0.633524 0.462876 0.525438 F\n0.915409 0.788355 0.681872 F\n0.084591 0.288355 0.318128 F\n0.866446 0.561503 0.974573 F\n0.584564 0.236051 0.818153 F\n0.032246 0.335567 0.696609 F\n0.967755 0.835567 0.303391 F\n0.467721 0.688828 0.803392 F\n0.415437 0.736051 0.181847 F\n0.133555 0.061503 0.025427 F\n0.532280 0.188828 0.196608 F\n",
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"volume": 240.22160757669357,
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"formula_full": "Na6 Fe2 F12",
"formula_reduced": "Na3FeF6",
"formula_anonymous": "AB3C6",
"energy_above_hull": 0.0,
"spacegroup": 14
}
]
}