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{
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"results": [
{
"id": "mp-729543",
"created_at": "2022-09-04T14:45:37.368370Z",
"structure_string": "Zr2 Mn2 H20 O10 F12\n1.0\n0.000000 0.000000 -7.639768\n7.899968 -0.094118 -3.819884\n3.053016 -7.529180 -3.819884\nZr Mn H O F\n2 2 20 10 12\ndirect\n0.745554 0.500000 0.500000 Zr\n0.244964 0.500000 0.500000 Zr\n0.765322 0.184192 0.274833 Mn\n0.224347 0.815808 0.725167 Mn\n0.172643 0.622479 0.095926 H\n0.891049 0.377521 0.904074 H\n0.260432 0.470520 0.011655 H\n0.742607 0.529480 0.988345 H\n0.187448 0.172485 0.439242 H\n0.799175 0.827515 0.560758 H\n0.800464 0.881712 0.885325 H\n0.567501 0.118288 0.114675 H\n0.709053 0.918203 0.220177 H\n0.847433 0.081797 0.779823 H\n0.137606 0.913848 0.224148 H\n0.275602 0.086152 0.775852 H\n0.580752 0.711387 0.130240 H\n0.422379 0.288613 0.869760 H\n0.806824 0.964500 0.622507 H\n0.393831 0.035500 0.377493 H\n0.507256 0.813623 0.954107 H\n0.274987 0.186377 0.045893 H\n0.487659 0.969746 0.690445 H\n0.147850 0.030254 0.309555 H\n0.895188 0.953174 0.785241 O\n0.633604 0.046826 0.214759 O\n0.356136 0.958456 0.782259 O\n0.096850 0.041544 0.217741 O\n0.739138 0.956304 0.554193 O\n0.249636 0.043696 0.445807 O\n0.204448 0.604069 0.987384 O\n0.795902 0.395931 0.012616 O\n0.629053 0.750716 0.998569 O\n0.378338 0.249284 0.001431 O\n0.795977 0.292296 0.736889 F\n0.825162 0.707704 0.263111 F\n0.155506 0.299980 0.744252 F\n0.199738 0.700021 0.255748 F\n0.503984 0.623279 0.356974 F\n0.484237 0.376721 0.643026 F\n0.085630 0.387964 0.432614 F\n0.906209 0.612036 0.567386 F\n0.459925 0.317271 0.384041 F\n0.161237 0.682729 0.615959 F\n0.829264 0.316765 0.383973 F\n0.530002 0.683235 0.616027 F\n",
"nsites": 46,
"nelements": 5,
"elements": [
"Zr",
"Mn",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O-Zr",
"density": 2.5720592403022677,
"density_atomic": 0.10172033223604562,
"volume": 452.2203082590743,
"volume_molar": 5.9202920671016,
"formula_full": "Zr2 Mn2 H20 O10 F12",
"formula_reduced": "ZrMnH10O5F6",
"formula_anonymous": "ABC5D6E10",
"energy": -272.13343797,
"energy_per_atom": -5.915944303695652,
"energy_above_hull": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -256.38343797,
"band_gap": 3.618,
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"is_magnetic": true,
"total_magnetization": 9.9919384,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:03.132000Z",
"spacegroup": 5
},
{
"id": "mp-1215234",
"created_at": "2022-09-04T14:44:30.113472Z",
"structure_string": "Zr2 Mn2 Ni2\n1.0\n-3.535195 0.003962 -3.544361\n3.535195 -3.544361 0.003962\n-3.535195 -3.544361 0.003962\nZr Mn Ni\n2 2 2\ndirect\n0.500000 0.748717 0.751283 Zr\n0.000000 0.001283 0.998717 Zr\n0.750000 0.375000 0.875000 Mn\n0.250000 0.375000 0.375000 Mn\n0.250000 0.875000 0.375000 Ni\n0.750000 0.375000 0.375000 Ni\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"Ni"
],
"chemical_system": "Mn-Ni-Zr",
"density": 7.659631549281037,
"density_atomic": 0.06755111543476121,
"volume": 88.82162731708873,
"volume_molar": 8.914939037262824,
"formula_full": "Zr2 Mn2 Ni2",
"formula_reduced": "ZrMnNi",
"formula_anonymous": "ABC",
"energy": -48.61825472999999,
"energy_per_atom": -8.103042454999999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -48.61825472999999,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.3355852,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:45.499000Z",
"spacegroup": 74
},
{
"id": "mp-1194670",
"created_at": "2022-09-04T14:43:13.397695Z",
"structure_string": "Zr2 Mn2 O10 F12\n1.0\n3.701906 7.232750 0.000000\n-3.701906 7.232750 0.000000\n0.000000 4.562263 7.266129\nZr Mn O F\n2 2 10 12\ndirect\n0.749715 0.250285 0.500000 Zr\n0.250285 0.749715 0.500000 Zr\n0.228481 0.228481 0.882081 Mn\n0.771519 0.771519 0.117919 Mn\n0.020240 0.682953 0.060322 O\n0.682953 0.020240 0.060322 O\n0.979760 0.317047 0.939678 O\n0.317047 0.979760 0.939678 O\n0.276647 0.276647 0.010294 O\n0.723353 0.723353 0.989706 O\n0.756444 0.756444 0.539557 O\n0.243556 0.243556 0.460443 O\n0.330353 0.330353 0.319768 O\n0.669647 0.669647 0.680232 O\n0.844597 0.205654 0.701878 F\n0.205654 0.844597 0.701878 F\n0.155403 0.794346 0.298122 F\n0.794346 0.155403 0.298122 F\n0.492605 0.492605 0.367221 F\n0.507395 0.507395 0.632779 F\n0.900557 0.900557 0.611454 F\n0.099443 0.099443 0.388546 F\n0.167325 0.497036 0.676182 F\n0.497036 0.167325 0.676182 F\n0.832675 0.502964 0.323818 F\n0.502964 0.832675 0.323818 F\n",
"nsites": 26,
"nelements": 4,
"elements": [
"Zr",
"Mn",
"O",
"F"
],
"chemical_system": "F-Mn-O-Zr",
"density": 2.9032667745884555,
"density_atomic": 0.06682075950298792,
"volume": 389.10063569147843,
"volume_molar": 9.012379992075243,
"formula_full": "Zr2 Mn2 O10 F12",
"formula_reduced": "ZrMnO5F6",
"formula_anonymous": "ABC5D6",
"energy": -155.07080704,
"energy_per_atom": -5.964261809230769,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -144.58080704,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 2.356161,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:15.958000Z",
"spacegroup": 12
},
{
"id": "mp-754513",
"created_at": "2022-09-04T14:46:54.946516Z",
"structure_string": "Zr2 Mn2 O6\n1.0\n2.759135 -4.725546 -0.000077\n5.805890 0.221869 0.158163\n-2.759216 1.556972 4.461558\nZr Mn O\n2 2 6\ndirect\n0.796186 0.611392 0.203742 Zr\n0.296090 0.111710 0.703857 Zr\n0.512189 0.463540 0.487835 Mn\n0.012365 0.962613 0.987435 Mn\n0.186206 0.308748 0.415155 O\n0.920368 0.308747 0.813916 O\n0.420311 0.808560 0.914979 O\n0.584984 0.308554 0.079655 O\n0.084747 0.808795 0.313934 O\n0.685953 0.808545 0.579493 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Zr",
"density": 5.09657261750533,
"density_atomic": 0.07903852229581121,
"volume": 126.52058400805868,
"volume_molar": 7.619247659339343,
"formula_full": "Zr2 Mn2 O6",
"formula_reduced": "ZrMnO3",
"formula_anonymous": "ABC3",
"energy": -95.69091926,
"energy_per_atom": -9.569091926,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"formation_energy_per_atom": null,
"energy_uncorrected": -88.23291925999999,
"band_gap": 2.7067999999999994,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:52.082000Z",
"spacegroup": 161
},
{
"id": "mp-754980",
"created_at": "2022-09-04T14:40:00.435123Z",
"structure_string": "Zr2 Mn2 O6\n1.0\n-2.565517 4.860585 -0.000073\n-2.565506 1.753164 4.533303\n3.258159 4.827080 -0.023025\nZr Mn O\n2 2 6\ndirect\n0.710196 0.144902 0.434718 Zr\n0.289800 0.855102 0.565288 Zr\n0.718404 0.640797 0.922420 Mn\n0.281652 0.359169 0.077495 Mn\n0.507711 0.446910 0.259856 O\n0.785521 0.767551 0.259850 O\n0.187062 0.045380 0.259853 O\n0.812919 0.954629 0.740174 O\n0.214460 0.232462 0.740178 O\n0.492275 0.553099 0.740169 O\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Zr",
"Mn",
"O"
],
"chemical_system": "Mn-O-Zr",
"density": 5.047528871660136,
"density_atomic": 0.07827794347345884,
"volume": 127.74990701423613,
"volume_molar": 7.693279221166414,
"formula_full": "Zr2 Mn2 O6",
"formula_reduced": "ZrMnO3",
"formula_anonymous": "ABC3",
"energy": -95.6466298,
"energy_per_atom": -9.56466298,
"energy_above_hull": null,
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"energy_uncorrected": -88.1886298,
"band_gap": 2.8184,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.762000Z",
"spacegroup": 148
},
{
"id": "mp-557434",
"created_at": "2022-09-04T14:43:23.683127Z",
"structure_string": "Zr2 Mn2 Tl2 F14\n1.0\n3.392834 -5.600151 0.000000\n3.392834 5.600151 0.000000\n0.000000 0.000000 8.413309\nZr Mn Tl F\n2 2 2 14\ndirect\n0.192636 0.807364 0.750000 Zr\n0.807364 0.192636 0.250000 Zr\n0.812331 0.187669 0.750000 Mn\n0.187669 0.812331 0.250000 Mn\n0.500000 0.500000 0.500000 Tl\n0.500000 0.500000 0.000000 Tl\n0.447547 0.156250 0.750000 F\n0.804356 0.195644 0.494290 F\n0.474794 0.166601 0.250000 F\n0.833399 0.525206 0.250000 F\n0.525206 0.833399 0.750000 F\n0.195644 0.804356 0.505710 F\n0.195644 0.804356 0.994290 F\n0.007681 0.992319 0.750000 F\n0.156250 0.447547 0.250000 F\n0.804356 0.195644 0.005710 F\n0.992319 0.007681 0.250000 F\n0.166601 0.474794 0.750000 F\n0.843750 0.552453 0.750000 F\n0.552453 0.843750 0.250000 F\n",
"nsites": 20,
"nelements": 4,
"elements": [
"Zr",
"Mn",
"Tl",
"F"
],
"chemical_system": "F-Mn-Tl-Zr",
"density": 5.022813771820177,
"density_atomic": 0.06255626508932556,
"volume": 319.7121818484772,
"volume_molar": 9.626758808891234,
"formula_full": "Zr2 Mn2 Tl2 F14",
"formula_reduced": "ZrMnTlF7",
"formula_anonymous": "ABCD7",
"energy": -133.92672022,
"energy_per_atom": -6.696336011,
"energy_above_hull": null,
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"energy_uncorrected": -124.12272022,
"band_gap": 2.3108,
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"is_magnetic": true,
"total_magnetization": 10.0000001,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:17.170000Z",
"spacegroup": 63
},
{
"id": "mp-2116",
"created_at": "2022-09-04T14:45:58.823374Z",
"structure_string": "Zr2 Mn4\n1.0\n0.000000 3.517808 3.517808\n3.517808 0.000000 3.517808\n3.517808 3.517808 0.000000\nZr Mn\n2 4\ndirect\n0.750000 0.750000 0.750000 Zr\n0.500000 0.500000 0.500000 Zr\n0.125000 0.625000 0.125000 Mn\n0.125000 0.125000 0.625000 Mn\n0.625000 0.125000 0.125000 Mn\n0.125000 0.125000 0.125000 Mn\n",
"nsites": 6,
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"elements": [
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"Mn"
],
"chemical_system": "Mn-Zr",
"density": 7.670876059284066,
"density_atomic": 0.0689135873546652,
"volume": 87.06555891686317,
"volume_molar": 8.738684185757052,
"formula_full": "Zr2 Mn4",
"formula_reduced": "ZrMn2",
"formula_anonymous": "AB2",
"energy": -54.86795384,
"energy_per_atom": -9.144658973333334,
"energy_above_hull": null,
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"energy_uncorrected": -54.86795384,
"band_gap": 0.0,
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"is_magnetic": true,
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"updated_at": "2021-11-28T01:37:16.524000Z",
"spacegroup": 227
},
{
"id": "mp-1205027",
"created_at": "2022-09-04T14:46:53.751077Z",
"structure_string": "Zr2 Mn4 H24 O12 F16\n1.0\n4.106937 5.653936 0.000000\n-4.106937 5.653936 0.000000\n0.000000 4.628248 11.677923\nZr Mn H O F\n2 4 24 12 16\ndirect\n0.733034 0.266966 0.750000 Zr\n0.266966 0.733034 0.250000 Zr\n0.571497 0.792773 0.790244 Mn\n0.207227 0.428503 0.709756 Mn\n0.428503 0.207227 0.209756 Mn\n0.792773 0.571497 0.290244 Mn\n0.849504 0.241002 0.467971 H\n0.758998 0.150496 0.032029 H\n0.150496 0.758998 0.532029 H\n0.241002 0.849504 0.967971 H\n0.302620 0.144522 0.053432 H\n0.855478 0.697380 0.446568 H\n0.697380 0.855478 0.946568 H\n0.144522 0.302620 0.553432 H\n0.960892 0.156177 0.354993 H\n0.843823 0.039108 0.145007 H\n0.039108 0.843823 0.645007 H\n0.156177 0.960892 0.854993 H\n0.607214 0.653980 0.012971 H\n0.346020 0.392786 0.487029 H\n0.392786 0.346020 0.987029 H\n0.653980 0.607214 0.512971 H\n0.829503 0.377042 0.124855 H\n0.622958 0.170497 0.375145 H\n0.170497 0.622958 0.875145 H\n0.377042 0.829503 0.624855 H\n0.047607 0.413440 0.113055 H\n0.586560 0.952393 0.386945 H\n0.952393 0.586560 0.886945 H\n0.413440 0.047607 0.613055 H\n0.170300 0.758804 0.607481 O\n0.241196 0.829700 0.892519 O\n0.829700 0.241196 0.392519 O\n0.758804 0.170300 0.107481 O\n0.469198 0.897145 0.639582 O\n0.102855 0.530802 0.860418 O\n0.530802 0.102855 0.360418 O\n0.897145 0.469198 0.139582 O\n0.683107 0.722944 0.937880 O\n0.277056 0.316893 0.562120 O\n0.316893 0.277056 0.062120 O\n0.722944 0.683107 0.437880 O\n0.524427 0.464488 0.859218 F\n0.535512 0.475573 0.640782 F\n0.475573 0.535512 0.140782 F\n0.464488 0.524427 0.359218 F\n0.837030 0.543375 0.712873 F\n0.456625 0.162970 0.787127 F\n0.162970 0.456625 0.287127 F\n0.543375 0.837030 0.212873 F\n0.818117 0.954671 0.726151 F\n0.045329 0.181883 0.773849 F\n0.181883 0.045329 0.273849 F\n0.954671 0.818117 0.226151 F\n0.911040 0.270828 0.578678 F\n0.729172 0.088960 0.921322 F\n0.088960 0.729172 0.421322 F\n0.270828 0.911040 0.078678 F\n",
"nsites": 58,
"nelements": 5,
"elements": [
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"Mn",
"H",
"O",
"F"
],
"chemical_system": "F-H-Mn-O-Zr",
"density": 2.8241260722120742,
"density_atomic": 0.10694573301703234,
"volume": 542.3311277950925,
"volume_molar": 5.631024810537233,
"formula_full": "Zr2 Mn4 H24 O12 F16",
"formula_reduced": "ZrMn2H12(O3F4)2",
"formula_anonymous": "AB2C6D8E12",
"energy": -346.55652711,
"energy_per_atom": -5.97511253637931,
"energy_above_hull": null,
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"energy_uncorrected": -324.24852711,
"band_gap": 3.6889,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:37:46.543000Z",
"spacegroup": 15
},
{
"id": "mp-1188045",
"created_at": "2022-09-04T14:47:58.896062Z",
"structure_string": "Zr2 Mn6\n1.0\n2.779986 -4.815077 0.000000\n2.779986 4.815077 0.000000\n0.000000 0.000000 4.376830\nZr Mn\n2 6\ndirect\n0.333333 0.666667 0.750000 Zr\n0.666667 0.333333 0.250000 Zr\n0.148782 0.297565 0.250000 Mn\n0.702435 0.851218 0.250000 Mn\n0.148782 0.851218 0.250000 Mn\n0.851218 0.702435 0.750000 Mn\n0.297565 0.148782 0.750000 Mn\n0.851218 0.148782 0.750000 Mn\n",
"nsites": 8,
"nelements": 2,
"elements": [
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],
"chemical_system": "Mn-Zr",
"density": 7.256851377441457,
"density_atomic": 0.06827386160183482,
"volume": 117.17515037680255,
"volume_molar": 8.8205656142909,
"formula_full": "Zr2 Mn6",
"formula_reduced": "ZrMn3",
"formula_anonymous": "AB3",
"energy": -70.89969522,
"energy_per_atom": -8.8624619025,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:25.786000Z",
"spacegroup": 194
},
{
"id": "mp-1246691",
"created_at": "2022-09-04T14:41:47.843554Z",
"structure_string": "Zr2 Mn8 N8\n1.0\n5.161017 0.078212 0.055299\n2.018526 5.162670 0.587018\n1.607990 3.206008 7.661665\nZr Mn N\n2 8 8\ndirect\n0.748242 0.730500 0.828136 Zr\n0.251758 0.269500 0.171864 Zr\n0.715552 0.673753 0.244190 Mn\n0.284448 0.326247 0.755810 Mn\n0.766830 0.141134 0.940170 Mn\n0.233170 0.858866 0.059830 Mn\n0.750644 0.470172 0.584360 Mn\n0.249356 0.529828 0.415640 Mn\n0.251817 0.908337 0.598530 Mn\n0.748183 0.091663 0.401470 Mn\n0.005355 0.689616 0.586297 N\n0.994645 0.310384 0.413703 N\n0.961700 0.739928 0.024402 N\n0.038300 0.260072 0.975598 N\n0.496633 0.509899 0.794180 N\n0.503367 0.490101 0.205820 N\n0.534600 0.867353 0.386807 N\n0.465400 0.132647 0.613193 N\n",
"nsites": 18,
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"elements": [
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"Mn",
"N"
],
"chemical_system": "Mn-N-Zr",
"density": 6.308975600542588,
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},
{
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"created_at": "2022-09-04T14:41:19.126929Z",
"structure_string": "Zr2 Mo1 Ir1\n1.0\n-4.664007 5.590479 7.966333\n4.664007 -5.590479 7.966333\n4.664007 5.590479 -7.966333\nZr Mo Ir\n2 1 1\ndirect\n0.000000 0.248470 0.248470 Zr\n0.000000 0.751530 0.751530 Zr\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Ir\n",
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"elements": [
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"Mo",
"Ir"
],
"chemical_system": "Ir-Mo-Zr",
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"formula_full": "Zr2 Mo1 Ir1",
"formula_reduced": "Zr2MoIr",
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},
{
"id": "mp-1097382",
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"structure_string": "Zr2 Mo1 Pd1\n1.0\n-4.721904 5.657555 8.091062\n4.721904 -5.657555 8.091062\n4.721904 5.657555 -8.091062\nZr Mo Pd\n2 1 1\ndirect\n0.000000 0.236791 0.236791 Zr\n0.000000 0.763209 0.763209 Zr\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 Pd\n",
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"elements": [
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],
"chemical_system": "Mo-Pd-Zr",
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"updated_at": "2021-11-28T01:38:24.691000Z",
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}
]
}