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{
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"results": [
{
"id": "mp-1186287",
"created_at": "2022-09-04T14:39:29.982860Z",
"structure_string": "Nd3 Zn1\n1.0\n-2.406879 2.406879 5.009714\n2.406879 -2.406879 5.009714\n2.406879 2.406879 -5.009714\nNd Zn\n3 1\ndirect\n0.750000 0.250000 0.500000 Nd\n0.250000 0.750000 0.500000 Nd\n0.500000 0.500000 0.000000 Nd\n0.000000 0.000000 0.000000 Zn\n",
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"formula_full": "Nd3 Zn1",
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{
"id": "mp-1147698",
"created_at": "2022-09-04T14:39:28.991090Z",
"structure_string": "Li10 Zn1 P4 S16\n1.0\n6.528680 0.000000 0.000000\n0.075047 7.770303 0.000000\n0.018826 0.043598 12.366608\nLi Zn P S\n10 1 4 16\ndirect\n0.313694 0.235634 0.998541 Li\n0.688459 0.252931 0.749444 Li\n0.678095 0.260039 0.248203 Li\n0.686197 0.743822 0.748108 Li\n0.672046 0.749139 0.255034 Li\n0.314978 0.749440 0.002709 Li\n0.151900 0.986597 0.752049 Li\n0.148083 0.978595 0.260741 Li\n0.860349 0.535452 0.503250 Li\n0.857650 0.499255 0.005436 Li\n0.306478 0.253363 0.501702 Zn\n0.815311 0.011317 0.498431 P\n0.819389 0.997182 0.001584 P\n0.187344 0.491266 0.748834 P\n0.177334 0.501335 0.254575 P\n0.118117 0.006982 0.551285 S\n0.115133 0.994707 0.058732 S\n0.813841 0.995105 0.834831 S\n0.807031 0.007954 0.332250 S\n0.667403 0.238375 0.551025 S\n0.672012 0.217913 0.053001 S\n0.329485 0.269599 0.801777 S\n0.318107 0.270777 0.308694 S\n0.209219 0.516205 0.581227 S\n0.196977 0.492122 0.087953 S\n0.889108 0.495912 0.802485 S\n0.877298 0.500999 0.304924 S\n0.332028 0.705552 0.807938 S\n0.322434 0.703258 0.319722 S\n0.665881 0.804264 0.555287 S\n0.672528 0.781130 0.057523 S\n",
"nsites": 31,
"nelements": 4,
"elements": [
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"P",
"S"
],
"chemical_system": "Li-P-S-Zn",
"density": 2.042744652526965,
"density_atomic": 0.04941374418209493,
"volume": 627.355819987283,
"volume_molar": 12.187177595382709,
"formula_full": "Li10 Zn1 P4 S16",
"formula_reduced": "Li10Zn(PS4)4",
"formula_anonymous": "AB4C10D16",
"energy": -143.19590327,
"energy_per_atom": -4.619222686129032,
"energy_above_hull": null,
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"energy_uncorrected": -135.14790327,
"band_gap": 2.7188,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.834000Z",
"spacegroup": 1
},
{
"id": "mp-765472",
"created_at": "2022-09-04T14:39:29.007677Z",
"structure_string": "K2 Ti12 O24\n1.0\n-5.143813 5.143813 4.474238\n5.143813 -5.143813 4.474238\n5.143813 5.143813 -4.474238\nK Ti O\n2 12 24\ndirect\n0.727091 0.727091 0.000000 K\n0.272909 0.272909 0.000000 K\n0.668199 0.150218 0.818416 Ti\n0.816605 0.999209 0.483521 Ti\n0.183395 0.000791 0.516479 Ti\n0.515687 0.333084 0.516479 Ti\n0.666916 0.183395 0.182604 Ti\n0.331801 0.849782 0.181584 Ti\n0.333084 0.816605 0.817396 Ti\n0.000791 0.484313 0.817396 Ti\n0.150218 0.331801 0.482019 Ti\n0.484313 0.666916 0.483521 Ti\n0.849782 0.668199 0.517981 Ti\n0.999209 0.515687 0.182604 Ti\n0.627986 0.989163 0.951122 O\n0.665533 0.960272 0.625806 O\n0.372967 0.999556 0.706121 O\n0.706565 0.333154 0.706121 O\n0.627033 0.000444 0.293879 O\n0.676864 0.627986 0.638823 O\n0.344245 0.295553 0.639797 O\n0.010837 0.961959 0.638823 O\n0.334467 0.039728 0.374194 O\n0.666846 0.372967 0.373411 O\n0.295553 0.655755 0.951308 O\n0.961959 0.323136 0.951122 O\n0.704447 0.344245 0.048692 O\n0.372014 0.010837 0.048878 O\n0.999556 0.293435 0.626589 O\n0.333154 0.627033 0.626589 O\n0.655755 0.704447 0.360203 O\n0.989163 0.038041 0.361177 O\n0.323136 0.372014 0.361177 O\n0.039728 0.665533 0.705261 O\n0.960272 0.334467 0.294739 O\n0.293435 0.666846 0.293879 O\n0.000444 0.706565 0.373411 O\n0.038041 0.676864 0.048878 O\n",
"nsites": 38,
"nelements": 3,
"elements": [
"K",
"Ti",
"O"
],
"chemical_system": "K-O-Ti",
"density": 3.63500576145939,
"density_atomic": 0.08024799306863283,
"volume": 473.5320915440235,
"volume_molar": 7.504412920145567,
"formula_full": "K2 Ti12 O24",
"formula_reduced": "KTi6O12",
"formula_anonymous": "AB6C12",
"energy": -344.58679937,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:24.901000Z",
"spacegroup": 87
},
{
"id": "mp-1101952",
"created_at": "2022-09-04T14:39:29.019052Z",
"structure_string": "Hf4 Si4 Ni4\n1.0\n3.790045 0.000000 0.000000\n0.000000 6.427177 0.000000\n0.000000 0.000000 7.223274\nHf Si Ni\n4 4 4\ndirect\n0.250000 0.016888 0.314922 Hf\n0.250000 0.516888 0.185078 Hf\n0.750000 0.983112 0.685078 Hf\n0.750000 0.483112 0.814922 Hf\n0.250000 0.272150 0.614878 Si\n0.250000 0.772150 0.885122 Si\n0.750000 0.727850 0.385122 Si\n0.750000 0.227850 0.114878 Si\n0.250000 0.140029 0.938567 Ni\n0.250000 0.640029 0.561433 Ni\n0.750000 0.859971 0.061433 Ni\n0.750000 0.359971 0.438567 Ni\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Hf",
"Si",
"Ni"
],
"chemical_system": "Hf-Ni-Si",
"density": 10.013749183429407,
"density_atomic": 0.0681997103378347,
"volume": 175.9538264980407,
"volume_molar": 8.830155920265158,
"formula_full": "Hf4 Si4 Ni4",
"formula_reduced": "HfSiNi",
"formula_anonymous": "ABC",
"energy": -95.07659735,
"energy_per_atom": -7.923049779166667,
"energy_above_hull": null,
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"energy_uncorrected": -95.36059735,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:34:33.515000Z",
"spacegroup": 62
},
{
"id": "mp-1218972",
"created_at": "2022-09-04T14:39:29.019345Z",
"structure_string": "Sn3 Sb1\n1.0\n1.593665 -4.236811 0.000000\n1.593665 4.236811 0.000000\n0.000000 0.000000 8.530086\nSn Sb\n3 1\ndirect\n0.000000 0.000000 0.500000 Sn\n0.000000 0.500000 0.748906 Sn\n0.500000 0.000000 0.251094 Sn\n0.500000 0.500000 0.000000 Sb\n",
"nsites": 4,
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"elements": [
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"Sb"
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"chemical_system": "Sb-Sn",
"density": 6.889021008595952,
"density_atomic": 0.03472485653744493,
"volume": 115.19126063736712,
"volume_molar": 17.342449647001807,
"formula_full": "Sn3 Sb1",
"formula_reduced": "Sn3Sb",
"formula_anonymous": "AB3",
"energy": -16.19694648,
"energy_per_atom": -4.04923662,
"energy_above_hull": null,
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"energy_uncorrected": -16.00494648,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:38.669000Z",
"spacegroup": 21
},
{
"id": "mp-1016227",
"created_at": "2022-09-04T14:39:29.027081Z",
"structure_string": "La1 Mg3\n1.0\n4.826313 0.000000 0.000000\n0.000000 4.826313 0.000000\n0.000000 0.000000 4.826313\nLa Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.000000 0.500000 0.500000 Mg\n",
"nsites": 4,
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"elements": [
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"density": 3.1287479184734748,
"density_atomic": 0.035580622352722725,
"volume": 112.42074296358983,
"volume_molar": 16.925338461762937,
"formula_full": "La1 Mg3",
"formula_reduced": "LaMg3",
"formula_anonymous": "AB3",
"energy": -9.91714386,
"energy_per_atom": -2.479285965,
"energy_above_hull": null,
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"energy_uncorrected": -9.91714386,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:38.503000Z",
"spacegroup": 221
},
{
"id": "mp-1227175",
"created_at": "2022-09-04T14:39:29.062407Z",
"structure_string": "Ca2 Nd2 Cr2 O8\n1.0\n2.732056 5.976140 0.000000\n-2.732056 5.976140 0.000000\n0.000000 0.025528 5.593698\nCa Nd Cr O\n2 2 2 8\ndirect\n0.857288 0.857288 0.514339 Ca\n0.142712 0.142712 0.485661 Ca\n0.641554 0.641554 0.020626 Nd\n0.358446 0.358446 0.979374 Nd\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.669923 0.669923 0.434763 O\n0.330077 0.330077 0.565237 O\n0.829987 0.829987 0.940782 O\n0.170013 0.170013 0.059218 O\n0.724005 0.233580 0.244306 O\n0.766420 0.275995 0.755694 O\n0.275995 0.766420 0.755694 O\n0.233580 0.724005 0.244306 O\n",
"nsites": 14,
"nelements": 4,
"elements": [
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"Nd",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Nd-O",
"density": 5.460279411712807,
"density_atomic": 0.07664585349366221,
"volume": 182.65828302319903,
"volume_molar": 7.857099223897308,
"formula_full": "Ca2 Nd2 Cr2 O8",
"formula_reduced": "CaNdCrO4",
"formula_anonymous": "ABCD4",
"energy": -116.50981127999998,
"energy_per_atom": -8.322129377142856,
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"updated_at": "2021-11-28T01:34:38.129000Z",
"spacegroup": 12
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{
"id": "mp-1223355",
"created_at": "2022-09-04T14:39:29.070768Z",
"structure_string": "K2 Rb4 C2 O6 F2\n1.0\n3.889559 6.208021 0.000000\n-3.889559 6.208021 0.000000\n0.000000 3.686452 6.244571\nK Rb C O F\n2 4 2 6 2\ndirect\n0.250031 0.179508 0.570432 K\n0.820492 0.749969 0.429568 K\n0.683122 0.316878 0.000000 Rb\n0.183302 0.249616 0.067112 Rb\n0.316825 0.683175 0.500000 Rb\n0.750384 0.816698 0.932888 Rb\n0.248677 0.751323 0.000000 C\n0.749800 0.250200 0.500000 C\n0.247962 0.583181 0.168137 O\n0.416819 0.752038 0.831863 O\n0.080484 0.919516 0.000000 O\n0.580332 0.248497 0.666651 O\n0.917819 0.082181 0.500000 O\n0.751503 0.419667 0.333349 O\n0.501799 0.999352 0.260755 F\n0.000648 0.498201 0.739245 F\n",
"nsites": 16,
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"elements": [
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"O",
"F"
],
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"volume": 301.56861710363864,
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"formula_full": "K2 Rb4 C2 O6 F2",
"formula_reduced": "KRb2CO3F",
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"energy": -94.61537473,
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"updated_at": "2021-11-28T01:34:29.838000Z",
"spacegroup": 5
},
{
"id": "mp-1218002",
"created_at": "2022-09-04T14:39:29.078135Z",
"structure_string": "Ta2 Mo1 S6\n1.0\n4.949184 2.857334 0.000000\n-4.949184 2.857334 0.000000\n0.000000 1.907813 6.393732\nTa Mo S\n2 1 6\ndirect\n0.833408 0.499942 0.499933 Ta\n0.499942 0.833408 0.499933 Ta\n0.166667 0.166667 0.499882 Mo\n0.576997 0.248167 0.255980 S\n0.248167 0.576997 0.255980 S\n0.919210 0.919210 0.256045 S\n0.756411 0.756411 0.744150 S\n0.413915 0.085186 0.744198 S\n0.085186 0.413915 0.744198 S\n",
"nsites": 9,
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"elements": [
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"density": 5.970823522983628,
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"volume": 180.8335604684118,
"volume_molar": 12.100057280808304,
"formula_full": "Ta2 Mo1 S6",
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"formula_anonymous": "AB2C6",
"energy": -71.1353498,
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"updated_at": "2021-11-28T01:34:26.108000Z",
"spacegroup": 8
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{
"id": "mp-1076496",
"created_at": "2022-09-04T14:39:29.127489Z",
"structure_string": "Sr16 Ca16 Mn32 O80\n1.0\n-0.001644 -0.012131 11.042109\n11.166806 0.000284 -0.001684\n-5.581989 15.734863 -5.537130\nSr Ca Mn O\n16 16 32 80\ndirect\n0.308830 0.559834 0.611231 Sr\n0.807545 0.056659 0.608721 Sr\n0.810655 0.558645 0.611191 Sr\n0.195831 0.439001 0.386318 Sr\n0.201014 0.442586 0.894069 Sr\n0.696353 0.439413 0.386208 Sr\n0.697643 0.937564 0.385912 Sr\n0.702146 0.941137 0.893869 Sr\n0.060982 0.299856 0.610579 Sr\n0.060027 0.802286 0.609811 Sr\n0.559114 0.301147 0.610826 Sr\n0.559209 0.801757 0.609687 Sr\n0.445845 0.197095 0.386356 Sr\n0.451413 0.201714 0.892217 Sr\n0.947119 0.196242 0.386322 Sr\n0.950340 0.201899 0.893448 Sr\n0.305222 0.063584 0.104490 Ca\n0.306953 0.058984 0.603990 Ca\n0.305438 0.564030 0.105787 Ca\n0.803787 0.063553 0.104064 Ca\n0.807036 0.563035 0.106189 Ca\n0.201711 0.936146 0.391944 Ca\n0.204385 0.938727 0.899570 Ca\n0.703349 0.439605 0.900074 Ca\n0.053992 0.291132 0.104971 Ca\n0.055945 0.791762 0.104816 Ca\n0.552863 0.290721 0.103476 Ca\n0.555422 0.790925 0.102925 Ca\n0.448114 0.704206 0.392004 Ca\n0.451453 0.709487 0.898324 Ca\n0.950190 0.704742 0.392027 Ca\n0.953958 0.710257 0.899578 Ca\n0.009710 0.000623 0.003731 Mn\n0.004700 0.997972 0.497343 Mn\n0.007175 0.502584 0.003307 Mn\n0.002278 0.499667 0.497615 Mn\n0.507946 0.000805 0.002822 Mn\n0.502192 0.998608 0.497441 Mn\n0.508422 0.502259 0.002997 Mn\n0.501904 0.499004 0.497227 Mn\n0.258140 0.252125 0.003659 Mn\n0.253422 0.247996 0.498557 Mn\n0.258343 0.752302 0.003008 Mn\n0.252600 0.748979 0.496929 Mn\n0.758301 0.253972 0.004665 Mn\n0.752898 0.249126 0.498356 Mn\n0.758447 0.749559 0.001719 Mn\n0.752575 0.746973 0.496283 Mn\n0.104769 0.085391 0.243558 Mn\n0.118442 0.093181 0.755645 Mn\n0.105254 0.598373 0.244872 Mn\n0.114734 0.604173 0.756622 Mn\n0.603262 0.085512 0.241478 Mn\n0.608766 0.099842 0.751852 Mn\n0.603672 0.592177 0.243188 Mn\n0.612891 0.596476 0.759095 Mn\n0.353285 0.408341 0.243420 Mn\n0.368286 0.408191 0.756185 Mn\n0.350709 0.897677 0.244067 Mn\n0.359790 0.904977 0.753872 Mn\n0.854585 0.409114 0.244387 Mn\n0.860180 0.415120 0.759585 Mn\n0.858779 0.896190 0.241659 Mn\n0.867938 0.903178 0.754226 Mn\n0.128404 0.118350 0.493831 O\n0.129963 0.121184 0.994902 O\n0.120884 0.623695 0.489438 O\n0.124955 0.626102 0.993229 O\n0.624920 0.122266 0.494343 O\n0.629190 0.125920 0.997942 O\n0.621959 0.622987 0.491592 O\n0.626787 0.621407 0.990617 O\n0.137518 0.382900 0.017227 O\n0.129205 0.375509 0.502709 O\n0.138381 0.880136 0.013092 O\n0.130959 0.876094 0.499035 O\n0.639401 0.384563 0.016694 O\n0.628421 0.375471 0.500846 O\n0.636454 0.877990 0.013460 O\n0.625267 0.871063 0.497472 O\n0.371431 0.116168 0.491744 O\n0.375211 0.117814 0.993379 O\n0.375775 0.623968 0.492730 O\n0.380115 0.624476 0.993955 O\n0.877562 0.121598 0.496666 O\n0.879672 0.122492 0.997466 O\n0.875251 0.622328 0.491866 O\n0.875554 0.618438 0.989915 O\n0.387665 0.385539 0.015560 O\n0.378510 0.376170 0.501924 O\n0.387776 0.883555 0.014246 O\n0.377877 0.878503 0.502739 O\n0.885341 0.385730 0.014169 O\n0.878407 0.375728 0.501257 O\n0.889909 0.881995 0.015050 O\n0.880503 0.873332 0.498985 O\n0.086867 0.090100 0.133359 O\n0.087071 0.074889 0.640282 O\n0.075175 0.596089 0.131143 O\n0.071766 0.583504 0.638926 O\n0.580055 0.092325 0.131537 O\n0.574598 0.078502 0.635268 O\n0.578228 0.596069 0.131730 O\n0.576364 0.579857 0.643415 O\n0.429678 0.417658 0.356874 O\n0.449008 0.415436 0.873281 O\n0.431982 0.913257 0.358952 O\n0.449042 0.913377 0.870255 O\n0.930821 0.417203 0.357627 O\n0.945637 0.415027 0.872676 O\n0.937492 0.914421 0.357478 O\n0.949546 0.910921 0.871738 O\n0.334259 0.291202 0.133286 O\n0.329631 0.301341 0.639384 O\n0.325311 0.786812 0.131459 O\n0.319459 0.803728 0.638358 O\n0.836271 0.293623 0.134555 O\n0.825860 0.315794 0.644352 O\n0.831481 0.783575 0.129242 O\n0.824205 0.806514 0.636666 O\n0.181091 0.188882 0.357213 O\n0.194502 0.206179 0.870613 O\n0.191253 0.697730 0.359656 O\n0.203190 0.712814 0.872961 O\n0.681661 0.183377 0.356220 O\n0.688522 0.209222 0.870050 O\n0.690078 0.687267 0.357530 O\n0.702830 0.707256 0.872001 O\n0.424608 0.058521 0.238083 O\n0.426757 0.066111 0.745160 O\n0.426262 0.577889 0.246272 O\n0.438695 0.583089 0.762163 O\n0.925999 0.062021 0.236920 O\n0.942768 0.067215 0.752552 O\n0.926615 0.577410 0.247482 O\n0.936909 0.579689 0.763737 O\n0.174002 0.428305 0.237961 O\n0.190407 0.441838 0.753844 O\n0.173689 0.917404 0.245840 O\n0.186966 0.927195 0.762565 O\n0.673012 0.424072 0.236710 O\n0.682906 0.430130 0.762750 O\n0.679346 0.921556 0.237206 O\n0.692619 0.941934 0.754224 O\n",
"nsites": 144,
"nelements": 4,
"elements": [
"Sr",
"Ca",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr",
"density": 4.3504093140404185,
"density_atomic": 0.07424762605323477,
"volume": 1939.4559483525238,
"volume_molar": 8.11088661027652,
"formula_full": "Sr16 Ca16 Mn32 O80",
"formula_reduced": "SrCaMn2O5",
"formula_anonymous": "ABC2D5",
"energy": -1115.2911212,
"energy_per_atom": -7.745077230555555,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1006.9551212,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 127.6066658,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.915000Z",
"spacegroup": 1
},
{
"id": "mp-1186267",
"created_at": "2022-09-04T14:39:29.139608Z",
"structure_string": "Nd6 Er2\n1.0\n3.671613 -6.359421 0.000000\n3.671613 6.359421 0.000000\n0.000000 0.000000 5.962129\nNd Er\n6 2\ndirect\n0.168413 0.336827 0.250000 Nd\n0.663173 0.831587 0.250000 Nd\n0.168413 0.831587 0.250000 Nd\n0.831587 0.663173 0.750000 Nd\n0.336827 0.168413 0.750000 Nd\n0.831587 0.168413 0.750000 Nd\n0.333333 0.666667 0.750000 Er\n0.666667 0.333333 0.250000 Er\n",
"nsites": 8,
"nelements": 2,
"elements": [
"Nd",
"Er"
],
"chemical_system": "Er-Nd",
"density": 7.156713741036869,
"density_atomic": 0.02873321002521344,
"volume": 278.423468626721,
"volume_molar": 20.958816486969475,
"formula_full": "Nd6 Er2",
"formula_reduced": "Nd3Er",
"formula_anonymous": "AB3",
"energy": -37.52917901,
"energy_per_atom": -4.69114737625,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -37.52917901,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0727517,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.984000Z",
"spacegroup": 194
},
{
"id": "mp-1215210",
"created_at": "2022-09-04T14:39:29.184549Z",
"structure_string": "Zr1 Si1 W4\n1.0\n0.000000 3.771221 3.771221\n3.771221 0.000000 3.771221\n3.771221 3.771221 0.000000\nZr Si W\n1 1 4\ndirect\n0.750000 0.750000 0.750000 Zr\n0.000000 0.000000 0.000000 Si\n0.374391 0.374391 0.374391 W\n0.374391 0.876826 0.374391 W\n0.876826 0.374391 0.374391 W\n0.374391 0.374391 0.876826 W\n",
"nsites": 6,
"nelements": 3,
"elements": [
"Zr",
"Si",
"W"
],
"chemical_system": "Si-W-Zr",
"density": 13.230350722290876,
"density_atomic": 0.05593392607177674,
"volume": 107.26942343186407,
"volume_molar": 10.766526119178796,
"formula_full": "Zr1 Si1 W4",
"formula_reduced": "ZrSiW4",
"formula_anonymous": "ABC4",
"energy": -64.00951847,
"energy_per_atom": -10.668253078333334,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -64.00951847,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4.12e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.342000Z",
"spacegroup": 216
}
]
}