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{
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"results": [
{
"id": "jvasp-26779",
"created_at": "2022-09-04T14:38:30.673620Z",
"updated_at": "2022-09-04T14:38:30.673655Z",
"structure_string": "Os4 Cl16 O4\n1.0\n0.000000 9.211480 -0.049334\n5.555295 0.000000 0.000000\n0.000000 -3.968438 -11.182040\nOs Cl O\n4 16 4\ndirect\n0.230145 0.604681 0.968604 Os\n0.769855 0.395318 0.031395 Os\n0.769855 0.104681 0.531395 Os\n0.230145 0.895318 0.468604 Os\n0.895397 0.688561 0.162227 Cl\n0.461489 0.746299 0.586664 Cl\n0.895397 0.811438 0.662227 Cl\n0.728264 0.690469 0.890501 Cl\n0.538510 0.246299 0.913336 Cl\n0.461490 0.753700 0.086664 Cl\n0.300225 0.753060 0.314308 Cl\n0.271736 0.190469 0.609498 Cl\n0.699775 0.246939 0.685691 Cl\n0.104603 0.188561 0.337773 Cl\n0.104603 0.311438 0.837773 Cl\n0.538510 0.253700 0.413336 Cl\n0.728264 0.809530 0.390501 Cl\n0.300225 0.746939 0.814308 Cl\n0.699775 0.253060 0.185691 Cl\n0.271736 0.309530 0.109498 Cl\n0.904386 0.293058 0.514592 O\n0.904387 0.206941 0.014592 O\n0.095613 0.793058 0.985408 O\n0.095613 0.706941 0.485408 O\n",
"nsites": 24,
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"Cl",
"O"
],
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"volume": 573.3004261683162,
"volume_molar": 14.385399433973284,
"formula_full": "Os4 Cl16 O4",
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"formula_anonymous": "ABC4",
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"spacegroup": 14
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{
"id": "jvasp-96910",
"created_at": "2022-09-04T14:36:34.974881Z",
"updated_at": "2022-09-04T14:36:34.974905Z",
"structure_string": "Nb12 Cu4 O32\n1.0\n5.117052 0.000000 0.000000\n0.000000 7.446139 -1.510324\n0.000000 -0.002446 15.045349\nNb Cu O\n12 4 32\ndirect\n0.740617 0.842266 0.832054 Nb\n0.751896 0.851996 0.335820 Nb\n0.251897 0.648004 0.164180 Nb\n0.248103 0.148003 0.664180 Nb\n0.748103 0.351996 0.835820 Nb\n0.247829 0.677622 0.424192 Nb\n0.240618 0.657733 0.667947 Nb\n0.752171 0.322378 0.575808 Nb\n0.252171 0.177621 0.924192 Nb\n0.759382 0.342266 0.332054 Nb\n0.259382 0.157734 0.167946 Nb\n0.747829 0.822378 0.075808 Nb\n0.754816 0.337712 0.080745 Cu\n0.745184 0.837711 0.580745 Cu\n0.245184 0.662288 0.919256 Cu\n0.254816 0.162288 0.419255 Cu\n0.421809 0.198597 0.785110 O\n0.100959 0.187479 0.039114 O\n0.399041 0.687479 0.539114 O\n0.899040 0.812521 0.960887 O\n0.078191 0.698597 0.285110 O\n0.578191 0.801403 0.214890 O\n0.921809 0.301402 0.714890 O\n0.600959 0.312521 0.460886 O\n0.575486 0.569817 0.344756 O\n0.103089 0.918827 0.655429 O\n0.075487 0.930182 0.155244 O\n0.424513 0.430182 0.655244 O\n0.924513 0.069817 0.844756 O\n0.072421 0.439980 0.400006 O\n0.572421 0.060019 0.099994 O\n0.927579 0.560019 0.599995 O\n0.427579 0.939980 0.900006 O\n0.921576 0.806536 0.454409 O\n0.421576 0.693464 0.045591 O\n0.396911 0.418827 0.155429 O\n0.078424 0.193464 0.545591 O\n0.425577 0.908203 0.401857 O\n0.925577 0.591796 0.098143 O\n0.574423 0.091796 0.598143 O\n0.074423 0.408203 0.901857 O\n0.575450 0.803103 0.716430 O\n0.075450 0.696897 0.783571 O\n0.424549 0.196897 0.283571 O\n0.924549 0.303103 0.216430 O\n0.603089 0.581173 0.844571 O\n0.578424 0.306536 0.954409 O\n0.896911 0.081173 0.344571 O\n",
"nsites": 48,
"nelements": 3,
"elements": [
"Nb",
"Cu",
"O"
],
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"density": 5.448896113776969,
"density_atomic": 0.083734093489887,
"volume": 573.2432035679375,
"volume_molar": 7.1919817949988625,
"formula_full": "Nb12 Cu4 O32",
"formula_reduced": "Nb3CuO8",
"formula_anonymous": "AB3C8",
"energy_above_hull": 3.390900554166667,
"spacegroup": 14
},
{
"id": "jvasp-29301",
"created_at": "2022-09-04T14:38:00.632785Z",
"updated_at": "2022-09-04T14:38:00.632801Z",
"structure_string": "Mo4 As8 O28\n1.0\n4.580831 0.000000 0.000000\n0.000000 7.623657 -1.274126\n0.000000 -0.082572 16.421834\nMo As O\n4 8 28\ndirect\n0.000757 0.164795 0.098239 Mo\n0.499242 0.664795 0.598239 Mo\n0.500757 0.335206 0.401761 Mo\n0.999241 0.835207 0.901761 Mo\n0.959537 0.677829 0.441668 As\n0.952125 0.108225 0.714674 As\n0.047874 0.891775 0.285325 As\n0.452124 0.391775 0.785325 As\n0.040464 0.322172 0.558331 As\n0.540464 0.177828 0.941668 As\n0.459536 0.822173 0.058333 As\n0.547873 0.608225 0.214675 As\n0.741443 0.427881 0.524268 O\n0.241443 0.072119 0.975732 O\n0.258557 0.572119 0.475733 O\n0.758557 0.927881 0.024267 O\n0.270641 0.838820 0.623232 O\n0.770642 0.661181 0.876767 O\n0.729357 0.161180 0.376768 O\n0.229359 0.338820 0.123232 O\n0.327635 0.174280 0.732285 O\n0.096043 0.840822 0.393837 O\n0.827635 0.325720 0.767714 O\n0.672364 0.825720 0.267714 O\n0.172366 0.674280 0.232285 O\n0.718655 0.669720 0.681874 O\n0.218655 0.830281 0.818125 O\n0.281345 0.330280 0.318125 O\n0.781344 0.169720 0.181875 O\n0.403957 0.340822 0.893838 O\n0.249960 0.221737 0.476718 O\n0.750038 0.778264 0.523281 O\n0.250040 0.721737 0.976718 O\n0.249237 0.966981 0.126152 O\n0.749237 0.533020 0.373847 O\n0.750761 0.033020 0.873847 O\n0.250763 0.466981 0.626152 O\n0.596043 0.659179 0.106163 O\n0.749961 0.278264 0.023281 O\n0.903958 0.159179 0.606162 O\n",
"nsites": 40,
"nelements": 3,
"elements": [
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"As",
"O"
],
"chemical_system": "As-Mo-O",
"density": 4.147245756894151,
"density_atomic": 0.06980649429664751,
"volume": 573.0125886284626,
"volume_molar": 8.626906164931444,
"formula_full": "Mo4 As8 O28",
"formula_reduced": "MoAs2O7",
"formula_anonymous": "AB2C7",
"energy_above_hull": 3.13873639,
"spacegroup": 14
},
{
"id": "jvasp-32302",
"created_at": "2022-09-04T14:38:14.711943Z",
"updated_at": "2022-09-04T14:38:14.711962Z",
"structure_string": "Mg4 In4 Br12\n1.0\n3.969774 -0.000000 0.000000\n-0.000000 9.429380 0.000000\n0.000000 0.000000 15.307572\nMg In Br\n4 4 12\ndirect\n0.250000 0.662058 0.055423 Mg\n0.749999 0.337942 0.944577 Mg\n0.250000 0.162058 0.444577 Mg\n0.749999 0.837942 0.555423 Mg\n0.749999 0.046220 0.176278 In\n0.250000 0.953780 0.823722 In\n0.250000 0.453780 0.676278 In\n0.749999 0.546220 0.323722 In\n0.749999 0.327242 0.502788 Br\n0.749999 0.476232 0.101368 Br\n0.749999 0.827242 0.997211 Br\n0.250000 0.172758 0.002788 Br\n0.749999 0.724253 0.710617 Br\n0.250000 0.275747 0.289383 Br\n0.749999 0.224253 0.789383 Br\n0.250000 0.775747 0.210617 Br\n0.250000 0.023768 0.601368 Br\n0.749999 0.976232 0.398632 Br\n0.250000 0.523768 0.898632 Br\n0.250000 0.672758 0.497212 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Mg",
"In",
"Br"
],
"chemical_system": "Br-In-Mg",
"density": 4.391409661044363,
"density_atomic": 0.034903964948819546,
"volume": 573.0008046170813,
"volume_molar": 17.253457504986606,
"formula_full": "Mg4 In4 Br12",
"formula_reduced": "MgInBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 0.0,
"spacegroup": 62
},
{
"id": "jvasp-14327",
"created_at": "2022-09-04T14:38:11.956768Z",
"updated_at": "2022-09-04T14:38:11.956790Z",
"structure_string": "Nb4 Se4 Br12\n1.0\n0.000000 6.611502 0.091927\n6.941678 0.000000 0.000000\n0.000000 -1.845256 -12.506862\nNb Se Br\n4 4 12\ndirect\n0.071686 0.642251 0.149592 Nb\n0.928313 0.642251 0.350408 Nb\n0.928313 0.357750 0.850407 Nb\n0.071686 0.357750 0.649592 Nb\n0.166040 0.083597 0.800281 Se\n0.166041 0.916403 0.300281 Se\n0.833959 0.916403 0.199719 Se\n0.833958 0.083597 0.699719 Se\n0.158275 0.687862 0.543843 Br\n0.158275 0.312138 0.043843 Br\n0.257237 0.564961 0.807333 Br\n0.742762 0.564961 0.692667 Br\n0.742762 0.435039 0.192667 Br\n0.634368 0.798883 0.426649 Br\n0.365631 0.201118 0.573350 Br\n0.634368 0.201118 0.926649 Br\n0.841724 0.687862 0.956157 Br\n0.365631 0.798883 0.073351 Br\n0.257237 0.435039 0.307333 Br\n0.841724 0.312138 0.456157 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
"Nb",
"Se",
"Br"
],
"chemical_system": "Br-Nb-Se",
"density": 4.772440414805194,
"density_atomic": 0.03491474449727133,
"volume": 572.8238968371384,
"volume_molar": 17.24813068722483,
"formula_full": "Nb4 Se4 Br12",
"formula_reduced": "NbSeBr3",
"formula_anonymous": "ABC3",
"energy_above_hull": 1.241269016333333,
"spacegroup": 13
},
{
"id": "jvasp-98779",
"created_at": "2022-09-04T14:35:45.899290Z",
"updated_at": "2022-09-04T14:35:45.899315Z",
"structure_string": "Bi2 S8 N6 Cl8\n1.0\n7.388614 0.089729 0.455934\n2.073790 8.429700 3.595872\n0.084904 0.063123 9.254735\nBi S N Cl\n2 8 6 8\ndirect\n0.746671 0.038721 0.880703 Bi\n0.253328 0.961279 0.119297 Bi\n0.255591 0.467048 0.085442 S\n0.529348 0.345017 0.350050 S\n0.808302 0.715090 0.456267 S\n0.744408 0.532952 0.914558 S\n-0.006970 0.372305 0.351144 S\n0.191697 0.284909 0.543733 S\n0.006970 0.627695 0.648857 S\n0.470651 0.654982 0.649950 S\n0.082376 0.435456 0.186130 N\n0.449943 0.419992 0.174479 N\n0.610259 0.698274 0.517463 N\n0.917623 0.564544 0.813870 N\n0.550056 0.580008 0.825522 N\n0.389740 0.301725 0.482537 N\n0.655347 0.950692 0.673399 Cl\n0.108965 0.882752 0.873588 Cl\n0.622878 0.781293 0.114783 Cl\n0.344651 0.049307 0.326601 Cl\n0.377121 0.218707 0.885217 Cl\n0.891034 0.117248 0.126412 Cl\n0.198972 0.691359 0.337308 Cl\n0.801027 0.308640 0.662692 Cl\n",
"nsites": 24,
"nelements": 4,
"elements": [
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"S",
"N",
"Cl"
],
"chemical_system": "Bi-Cl-N-S",
"density": 3.02126049847103,
"density_atomic": 0.04190078578479868,
"volume": 572.7816209286232,
"volume_molar": 14.372381441554712,
"formula_full": "Bi2 S8 N6 Cl8",
"formula_reduced": "BiS4N3Cl4",
"formula_anonymous": "AB3C4D4",
"energy_above_hull": 2.46145086,
"spacegroup": 2
},
{
"id": "jvasp-55672",
"created_at": "2022-09-04T14:38:12.345196Z",
"updated_at": "2022-09-04T14:38:12.345223Z",
"structure_string": "Nb4 Se4 Br12\n1.0\n0.000000 6.611256 0.092565\n6.942064 0.000000 0.000000\n0.000000 -1.846377 -12.505570\nNb Se Br\n4 4 12\ndirect\n0.071675 0.642351 0.149587 Nb\n0.928326 0.642351 0.350412 Nb\n0.928325 0.357648 0.850412 Nb\n0.071674 0.357648 0.649587 Nb\n0.166051 0.083500 0.800305 Se\n0.166051 0.916500 0.300305 Se\n0.833949 0.916500 0.199694 Se\n0.833949 0.083500 0.699694 Se\n0.158372 0.687796 0.543881 Br\n0.158372 0.312204 0.043881 Br\n0.257294 0.564803 0.807365 Br\n0.742706 0.564803 0.692634 Br\n0.742707 0.435196 0.192634 Br\n0.634493 0.799097 0.426688 Br\n0.365507 0.200903 0.573312 Br\n0.634493 0.200903 0.926688 Br\n0.841628 0.687796 0.956119 Br\n0.365507 0.799097 0.073312 Br\n0.257294 0.435196 0.307365 Br\n0.841628 0.312204 0.456119 Br\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Se",
"Br"
],
"chemical_system": "Br-Nb-Se",
"density": 4.772921156650841,
"density_atomic": 0.0349182615613415,
"volume": 572.7662004268358,
"volume_molar": 17.246393407703888,
"formula_full": "Nb4 Se4 Br12",
"formula_reduced": "NbSeBr3",
"formula_anonymous": "ABC3",
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"spacegroup": 13
},
{
"id": "jvasp-24378",
"created_at": "2022-09-04T14:37:52.942882Z",
"updated_at": "2022-09-04T14:37:52.942903Z",
"structure_string": "Ta4 S9 Br8\n1.0\n6.499067 0.000000 2.507834\n3.249533 9.065564 1.253917\n-0.014100 0.000000 9.711644\nTa S Br\n4 9 8\ndirect\n0.116778 0.816241 0.816241 Ta\n0.933019 0.183759 0.816240 Ta\n0.749260 0.183759 0.183759 Ta\n0.933019 0.816241 0.183759 Ta\n0.314231 -0.000000 0.729835 S\n0.731625 -0.000000 0.395681 S\n0.044068 0.270164 0.000000 S\n0.820757 -0.000000 -0.000000 S\n0.314231 0.729836 0.000000 S\n0.127305 0.604318 0.000000 S\n0.127305 -0.000000 0.604318 S\n0.731625 0.395681 -0.000000 S\n0.044068 -0.000000 0.270164 S\n0.586429 0.234328 0.765671 Br\n0.352100 0.234328 0.234328 Br\n0.820757 0.765671 0.765671 Br\n0.440095 0.638665 0.638665 Br\n0.586429 0.765671 0.234328 Br\n0.078760 0.361335 0.638665 Br\n0.717425 0.361335 0.361335 Br\n0.078760 0.638665 0.361335 Br\n",
"nsites": 21,
"nelements": 3,
"elements": [
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"S",
"Br"
],
"chemical_system": "Br-S-Ta",
"density": 4.790428632887885,
"density_atomic": 0.03668068667368271,
"volume": 572.5083662369622,
"volume_molar": 16.417742703602944,
"formula_full": "Ta4 S9 Br8",
"formula_reduced": "Ta4S9Br8",
"formula_anonymous": "A4B8C9",
"energy_above_hull": 2.569584744761905,
"spacegroup": 107
},
{
"id": "jvasp-119606",
"created_at": "2022-09-04T14:38:36.087320Z",
"updated_at": "2022-09-04T14:38:36.087347Z",
"structure_string": "La10 Pb6 S2\n1.0\n9.664549 -0.000000 0.000000\n-4.832274 8.369745 0.000000\n-0.000000 -0.000000 7.077060\nLa Pb S\n10 6 2\ndirect\n0.756157 0.756157 0.750000 La\n0.666667 0.333334 0.500000 La\n0.333334 0.666667 -0.000000 La\n0.666667 0.333334 -0.000000 La\n0.000001 0.756157 0.250000 La\n0.333334 0.666667 0.500000 La\n0.243844 0.243844 0.250000 La\n0.000000 0.243844 0.750000 La\n0.243844 0.000000 0.750000 La\n0.756156 0.000000 0.250000 La\n0.395300 0.395299 0.750000 Pb\n0.604701 0.000000 0.750000 Pb\n0.000000 0.604701 0.750000 Pb\n0.604701 0.604701 0.250000 Pb\n0.395299 0.000000 0.250000 Pb\n0.000000 0.395299 0.250000 Pb\n0.000000 0.000000 0.000000 S\n0.000000 0.000000 0.500000 S\n",
"nsites": 18,
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"elements": [
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"Pb",
"S"
],
"chemical_system": "La-Pb-S",
"density": 7.821395643203799,
"density_atomic": 0.03144313270088736,
"volume": 572.4620435002655,
"volume_molar": 19.15248336508801,
"formula_full": "La10 Pb6 S2",
"formula_reduced": "La5Pb3S",
"formula_anonymous": "AB3C5",
"energy_above_hull": 1.4633586066666668,
"spacegroup": 193
},
{
"id": "jvasp-98281",
"created_at": "2022-09-04T14:36:12.132389Z",
"updated_at": "2022-09-04T14:36:12.132408Z",
"structure_string": "Sr2 Cd22\n1.0\n7.125361 -0.000000 3.223396\n3.562680 8.555003 1.611698\n0.036566 -0.000000 9.406221\nSr Cd\n2 22\ndirect\n0.375000 0.250000 0.750000 Sr\n0.625000 0.750000 0.250000 Sr\n0.449238 0.831428 0.927996 Cd\n0.791339 0.927996 0.831428 Cd\n0.280666 0.927996 0.668572 Cd\n0.550762 0.168572 0.072004 Cd\n0.449238 0.427996 0.331428 Cd\n0.719334 0.072004 0.331428 Cd\n0.791338 0.331428 0.427996 Cd\n0.280666 0.168572 0.427996 Cd\n0.500000 0.500000 0.000000 Cd\n0.550763 0.572004 0.668572 Cd\n0.875000 0.250000 0.750000 Cd\n0.877234 0.331428 0.072004 Cd\n0.125000 0.750000 0.250000 Cd\n0.122767 0.668572 0.927996 Cd\n0.877234 0.572004 0.831428 Cd\n0.208662 0.668572 0.572004 Cd\n0.122766 0.427996 0.168572 Cd\n0.208662 0.072004 0.168572 Cd\n0.000000 0.000000 0.000000 Cd\n0.719335 0.831428 0.572004 Cd\n0.000000 0.000000 0.500000 Cd\n0.000000 0.500000 0.500000 Cd\n",
"nsites": 24,
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"elements": [
"Sr",
"Cd"
],
"chemical_system": "Cd-Sr",
"density": 7.683083187000678,
"density_atomic": 0.041930829214318045,
"volume": 572.3712230285387,
"volume_molar": 14.362083633546723,
"formula_full": "Sr2 Cd22",
"formula_reduced": "SrCd11",
"formula_anonymous": "AB11",
"energy_above_hull": 0.0,
"spacegroup": 141
},
{
"id": "jvasp-63826",
"created_at": "2022-09-04T14:36:01.388395Z",
"updated_at": "2022-09-04T14:36:01.388421Z",
"structure_string": "Ag12 Te8 Au4\n1.0\n-5.229827 5.229827 5.229827\n5.229827 -5.229827 5.229827\n5.229827 5.229827 -5.229827\nAg Te Au\n12 8 4\ndirect\n0.357500 0.107499 0.750000 Ag\n0.250000 0.107499 0.357500 Ag\n0.892501 0.642501 0.750000 Ag\n0.607500 0.857500 0.250000 Ag\n0.142501 0.250000 0.892501 Ag\n0.357500 0.750000 0.607500 Ag\n0.750000 0.392501 0.142501 Ag\n0.250000 0.642501 0.892501 Ag\n0.892501 0.750000 0.142501 Ag\n0.607500 0.250000 0.357500 Ag\n0.142501 0.392501 0.250000 Ag\n0.750000 0.857500 0.607500 Ag\n0.954948 0.000000 0.000000 Te\n0.545052 0.045052 0.545052 Te\n0.000000 0.045052 0.500000 Te\n0.500000 0.500000 0.545052 Te\n0.954948 0.454948 0.954948 Te\n0.000000 0.454948 0.500000 Te\n0.500000 0.500000 0.954948 Te\n0.545052 0.000000 0.000000 Te\n0.500000 0.500000 0.250000 Au\n0.250000 0.750000 0.250000 Au\n0.250000 0.000000 0.000000 Au\n0.000000 0.750000 0.500000 Au\n",
"nsites": 24,
"nelements": 3,
"elements": [
"Ag",
"Te",
"Au"
],
"chemical_system": "Ag-Au-Te",
"density": 9.00576819455603,
"density_atomic": 0.04194587726806043,
"volume": 572.1658852579234,
"volume_molar": 14.356931246221764,
"formula_full": "Ag12 Te8 Au4",
"formula_reduced": "Ag3Te2Au",
"formula_anonymous": "AB2C3",
"energy_above_hull": 0.260030813888889,
"spacegroup": 214
},
{
"id": "jvasp-87844",
"created_at": "2022-09-04T14:36:15.598439Z",
"updated_at": "2022-09-04T14:36:15.598466Z",
"structure_string": "Cd8 P16\n1.0\n5.345925 -0.000000 0.000000\n-0.000000 5.345925 -0.000000\n-0.000000 -0.000000 20.012140\nCd P\n8 16\ndirect\n0.151810 0.625207 0.047653 Cd\n0.125208 0.348189 0.797653 Cd\n0.651810 0.874791 0.702347 Cd\n0.348189 0.125208 0.202347 Cd\n0.848189 0.374792 0.547653 Cd\n0.625207 0.151810 0.952347 Cd\n0.374792 0.848189 0.452347 Cd\n0.874791 0.651810 0.297653 Cd\n0.714755 0.192317 0.434823 P\n0.285244 0.807682 0.934823 P\n0.192317 0.714755 0.565177 P\n0.692316 0.785244 0.184823 P\n0.021707 0.020771 0.374149 P\n0.214756 0.307683 0.315177 P\n0.807682 0.285244 0.065177 P\n0.979228 0.978292 0.125851 P\n0.521707 0.479228 0.375851 P\n0.478292 0.520771 0.875851 P\n0.479228 0.521707 0.624149 P\n0.520771 0.478292 0.124149 P\n0.020771 0.021707 0.625851 P\n0.978292 0.979228 0.874149 P\n0.785244 0.692316 0.815177 P\n0.307683 0.214756 0.684823 P\n",
"nsites": 24,
"nelements": 2,
"elements": [
"Cd",
"P"
],
"chemical_system": "Cd-P",
"density": 4.0498879985558025,
"density_atomic": 0.04196352728582293,
"volume": 571.9252301297423,
"volume_molar": 14.350892666819588,
"formula_full": "Cd8 P16",
"formula_reduced": "CdP2",
"formula_anonymous": "AB2",
"energy_above_hull": 1.4400775,
"spacegroup": 92
}
]
}