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{
"id": "mp-1225980",
"created_at": "2022-09-04T14:47:16.686199Z",
"structure_string": "Cu19 Sn16\n1.0\n7.548664 0.000000 0.000000\n-0.055572 9.776372 0.000000\n-0.029991 -4.377383 8.760028\nCu Sn\n19 16\ndirect\n0.757740 0.312213 0.191761 Cu\n0.255838 0.187894 0.810233 Cu\n0.246802 0.687294 0.812080 Cu\n0.746264 0.813647 0.189978 Cu\n0.269956 0.444859 0.059603 Cu\n0.776609 0.057739 0.942237 Cu\n0.723285 0.556986 0.943641 Cu\n0.226697 0.940745 0.058533 Cu\n0.228043 0.187243 0.315864 Cu\n0.723689 0.317512 0.686545 Cu\n0.775450 0.814676 0.681518 Cu\n0.268747 0.682495 0.314414 Cu\n0.743680 0.067315 0.430189 Cu\n0.248409 0.431090 0.566495 Cu\n0.255927 0.930862 0.568609 Cu\n0.754865 0.567941 0.430530 Cu\n0.091832 0.937732 0.809233 Cu\n0.409394 0.437588 0.812169 Cu\n0.908337 0.062987 0.190595 Cu\n0.095702 0.214921 0.069277 Sn\n0.593449 0.293224 0.941796 Sn\n0.905813 0.784773 0.929959 Sn\n0.413359 0.710403 0.076624 Sn\n0.551595 0.062590 0.182437 Sn\n0.053369 0.436680 0.816520 Sn\n0.448928 0.938501 0.815782 Sn\n0.928113 0.562442 0.183223 Sn\n0.588347 0.818874 0.442895 Sn\n0.091544 0.667854 0.544068 Sn\n0.412459 0.169015 0.545092 Sn\n0.910230 0.331839 0.456949 Sn\n0.085259 0.922155 0.322309 Sn\n0.583709 0.577188 0.676968 Sn\n0.911768 0.078177 0.678196 Sn\n0.424691 0.430648 0.313779 Sn\n",
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"spacegroup": 1
},
{
"id": "mp-1223163",
"created_at": "2022-09-04T14:47:16.288397Z",
"structure_string": "La4 Zn1 Cu1 Rh2 O12\n1.0\n5.596269 0.000000 0.000000\n-0.005117 5.685065 0.000000\n-0.005338 -0.034892 7.943616\nLa Zn Cu Rh O\n4 1 1 2 12\ndirect\n0.009651 0.449338 0.249157 La\n0.490985 0.950054 0.248286 La\n0.990349 0.550662 0.750843 La\n0.509015 0.049946 0.751714 La\n0.000000 0.000000 0.500000 Zn\n0.500000 0.500000 0.000000 Cu\n0.500000 0.500000 0.500000 Rh\n0.000000 0.000000 0.000000 Rh\n0.911265 0.023191 0.247712 O\n0.588871 0.523312 0.251134 O\n0.088735 0.976809 0.752288 O\n0.411129 0.476688 0.748866 O\n0.199096 0.706812 0.046738 O\n0.303961 0.208336 0.453553 O\n0.793186 0.301059 0.546366 O\n0.704029 0.798742 0.953313 O\n0.800904 0.293188 0.953262 O\n0.696039 0.791664 0.546447 O\n0.206814 0.698940 0.453634 O\n0.295971 0.201258 0.046687 O\n",
"nsites": 20,
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"elements": [
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"Zn",
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"Rh",
"O"
],
"chemical_system": "Cu-La-O-Rh-Zn",
"density": 7.111756376861692,
"density_atomic": 0.079136663760645,
"volume": 252.72735859186022,
"volume_molar": 7.609798636715888,
"formula_full": "La4 Zn1 Cu1 Rh2 O12",
"formula_reduced": "La4ZnCu(RhO6)2",
"formula_anonymous": "ABC2D4E12",
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"updated_at": "2021-11-28T01:38:01.753000Z",
"spacegroup": 2
},
{
"id": "mp-734839",
"created_at": "2022-09-04T14:47:16.288751Z",
"structure_string": "Cr2 H12 S2 O14\n1.0\n-5.758163 -0.000807 0.578871\n0.119354 -0.000373 7.539861\n-2.878134 6.700704 0.289092\nCr H S O\n2 12 2 14\ndirect\n0.867814 0.007677 0.269140 Cr\n0.136652 0.506993 0.730808 Cr\n0.968068 0.648570 0.208227 H\n0.176299 0.147968 0.791659 H\n0.032389 0.707680 0.391137 H\n0.423433 0.207083 0.608850 H\n0.495886 0.781938 0.380840 H\n0.876040 0.281493 0.619277 H\n0.391663 0.972091 0.326659 H\n0.717789 0.471724 0.673311 H\n0.297029 0.207337 0.161554 H\n0.457880 0.707070 0.838284 H\n0.367412 0.017817 0.053426 H\n0.420332 0.517712 0.946663 H\n0.618031 0.426655 0.230737 S\n0.848801 0.926229 0.769290 S\n0.465603 0.387736 0.114969 O\n0.580677 0.887352 0.885137 O\n0.669236 0.256753 0.327144 O\n0.996381 0.756346 0.672812 O\n0.859521 0.498594 0.095756 O\n0.955437 0.998193 0.904275 O\n0.473858 0.555417 0.394077 O\n0.867873 0.054984 0.605990 O\n0.290124 0.246481 0.736801 O\n0.027151 0.747018 0.263082 O\n0.890924 0.412233 0.619684 O\n0.511087 0.912695 0.380448 O\n0.414841 0.583441 0.825719 O\n0.241167 0.083722 0.174243 O\n",
"nsites": 30,
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"elements": [
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"O"
],
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"density": 2.3034071919802686,
"density_atomic": 0.10295247951254728,
"volume": 291.39657579926245,
"volume_molar": 5.849437321483893,
"formula_full": "Cr2 H12 S2 O14",
"formula_reduced": "CrH6SO7",
"formula_anonymous": "ABC6D7",
"energy": -184.41184385000005,
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},
{
"id": "mp-1068364",
"created_at": "2022-09-04T14:47:16.298691Z",
"structure_string": "Ce1 Si3 Os1\n1.0\n-2.106527 2.106527 4.998531\n2.106527 -2.106527 4.998531\n2.106527 2.106527 -4.998531\nCe Si Os\n1 3 1\ndirect\n0.998374 0.998374 0.000000 Ce\n0.421492 0.421492 0.000000 Si\n0.266317 0.766317 0.500000 Si\n0.766317 0.266317 0.500000 Si\n0.656500 0.656500 0.000000 Os\n",
"nsites": 5,
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"elements": [
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"density": 7.759693596467857,
"density_atomic": 0.05635514391320476,
"volume": 88.72304554311383,
"volume_molar": 10.68605337833044,
"formula_full": "Ce1 Si3 Os1",
"formula_reduced": "CeSi3Os",
"formula_anonymous": "ABC3",
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"updated_at": "2021-11-28T01:38:04.225000Z",
"spacegroup": 107
},
{
"id": "mp-1518645",
"created_at": "2022-09-04T14:47:16.307086Z",
"structure_string": "Na1 Zr1 Sn1 W1 O6\n1.0\n0.000000 -4.087201 -4.087201\n4.087201 0.000000 -4.087201\n4.087201 -4.087201 0.000000\nNa Zr Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 Zr\n0.250000 0.250000 0.250000 Sn\n0.500000 0.500000 0.500000 W\n0.742394 0.257606 0.257606 O\n0.257606 0.742394 0.742394 O\n0.742394 0.257606 0.742394 O\n0.257606 0.742394 0.257606 O\n0.742394 0.742394 0.257606 O\n0.257606 0.257606 0.742394 O\n",
"nsites": 10,
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"elements": [
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"Zr",
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"W",
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],
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"density": 6.235271897772074,
"density_atomic": 0.07323050288979757,
"volume": 136.5551185009436,
"volume_molar": 8.223541451111625,
"formula_full": "Na1 Zr1 Sn1 W1 O6",
"formula_reduced": "NaZrSnWO6",
"formula_anonymous": "ABCDE6",
"energy": -80.41799374,
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"spacegroup": 216
},
{
"id": "mp-1220165",
"created_at": "2022-09-04T14:47:16.318615Z",
"structure_string": "Nd1 Cu1 Si1\n1.0\n2.062961 -3.573153 0.000000\n2.062961 3.573153 0.000000\n0.000000 0.000000 4.136222\nNd Cu Si\n1 1 1\ndirect\n0.666667 0.333333 0.000000 Nd\n0.000000 0.000000 0.500000 Cu\n0.333333 0.666667 0.500000 Si\n",
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"elements": [
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],
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"density": 6.423204990751016,
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"volume": 60.97846201229198,
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"formula_full": "Nd1 Cu1 Si1",
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"energy": -15.99646416,
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"spacegroup": 187
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{
"id": "mp-1196666",
"created_at": "2022-09-04T14:47:16.321834Z",
"structure_string": "Mg2 H48 Cl4 O24\n1.0\n7.372432 0.000000 0.000000\n0.000000 14.600515 0.000000\n-4.026297 0.000000 7.903860\nMg H Cl O\n2 48 4 24\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.000000 0.500000 Mg\n0.114033 0.462722 0.750680 H\n0.114033 0.037278 0.250680 H\n0.885967 0.537278 0.249320 H\n0.885967 0.962722 0.749320 H\n0.742038 0.300312 0.509680 H\n0.742038 0.199688 0.009680 H\n0.257962 0.699688 0.490320 H\n0.257962 0.800312 0.990320 H\n0.524530 0.337958 0.474550 H\n0.524530 0.162042 0.974550 H\n0.475470 0.662042 0.525450 H\n0.475470 0.837958 0.025450 H\n0.221999 0.556944 0.394791 H\n0.221999 0.943056 0.894791 H\n0.778001 0.443056 0.605209 H\n0.778001 0.056944 0.105209 H\n0.026009 0.234140 0.550663 H\n0.026009 0.265860 0.050663 H\n0.973991 0.765860 0.449337 H\n0.973991 0.734140 0.949337 H\n0.788409 0.388747 0.983737 H\n0.788409 0.111253 0.483737 H\n0.211591 0.611253 0.016263 H\n0.211591 0.888747 0.516263 H\n0.414489 0.327081 0.071428 H\n0.414489 0.172919 0.571428 H\n0.585511 0.672919 0.928572 H\n0.585511 0.827081 0.428572 H\n0.170279 0.451513 0.357503 H\n0.170279 0.048487 0.857503 H\n0.829721 0.548487 0.642497 H\n0.829721 0.951513 0.142497 H\n0.266764 0.408435 0.699353 H\n0.266764 0.091565 0.199353 H\n0.733236 0.591565 0.300647 H\n0.733236 0.908435 0.800647 H\n0.757327 0.467449 0.849942 H\n0.757327 0.032551 0.349942 H\n0.242673 0.532551 0.150058 H\n0.242673 0.967449 0.650058 H\n0.002512 0.205393 0.710447 H\n0.002512 0.294607 0.210447 H\n0.997488 0.794607 0.289553 H\n0.997488 0.705393 0.789553 H\n0.564418 0.369774 0.249633 H\n0.564418 0.130226 0.749633 H\n0.435582 0.630226 0.750367 H\n0.435582 0.869774 0.250367 H\n0.233827 0.310946 0.481956 Cl\n0.233827 0.189054 0.981956 Cl\n0.766173 0.689054 0.518044 Cl\n0.766173 0.810946 0.018044 Cl\n0.141917 0.512329 0.303097 O\n0.141917 0.987671 0.803097 O\n0.858083 0.487671 0.696903 O\n0.858083 0.012329 0.196903 O\n0.923901 0.212613 0.586199 O\n0.923901 0.287387 0.086199 O\n0.076099 0.787387 0.413801 O\n0.076099 0.712613 0.913801 O\n0.508384 0.377887 0.124888 O\n0.508384 0.122113 0.624888 O\n0.491616 0.622113 0.875112 O\n0.491616 0.877887 0.375112 O\n0.649815 0.354119 0.465192 O\n0.649815 0.145881 0.965192 O\n0.350185 0.645881 0.534808 O\n0.350185 0.854119 0.034808 O\n0.259597 0.451724 0.781223 O\n0.259597 0.048276 0.281223 O\n0.740403 0.548276 0.218777 O\n0.740403 0.951724 0.718777 O\n0.703918 0.442361 0.925514 O\n0.703918 0.057639 0.425514 O\n0.296082 0.557639 0.074486 O\n0.296082 0.942361 0.574486 O\n",
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"O"
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"density_atomic": 0.09168038182078915,
"volume": 850.7817970530416,
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"formula_full": "Mg2 H48 Cl4 O24",
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"energy": -398.83957464,
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"spacegroup": 14
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{
"id": "mp-1035981",
"created_at": "2022-09-04T14:47:16.334417Z",
"structure_string": "Y1 Mg14 V1 O16\n1.0\n8.714201 0.000000 0.000000\n0.000000 8.714201 0.000000\n0.000000 0.000000 4.380903\nY Mg V O\n1 14 1 16\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 Mg\n0.262103 0.000000 0.500000 Mg\n0.737897 0.000000 0.500000 Mg\n0.251029 0.500000 0.500000 Mg\n0.748971 0.500000 0.500000 Mg\n0.000000 0.262103 0.500000 Mg\n0.500000 0.251029 0.500000 Mg\n0.000000 0.737897 0.500000 Mg\n0.500000 0.748971 0.500000 Mg\n0.256725 0.256725 0.000000 Mg\n0.743275 0.256725 0.000000 Mg\n0.256725 0.743275 0.000000 Mg\n0.743275 0.743275 0.000000 Mg\n0.500000 0.500000 0.000000 V\n0.000000 0.259929 0.000000 O\n0.500000 0.246301 0.000000 O\n0.000000 0.740071 0.000000 O\n0.500000 0.753699 0.000000 O\n0.249732 0.249732 0.500000 O\n0.750268 0.249732 0.500000 O\n0.249732 0.750268 0.500000 O\n0.750268 0.750268 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.259929 0.000000 0.000000 O\n0.740071 0.000000 0.000000 O\n0.246301 0.500000 0.000000 O\n0.753699 0.500000 0.000000 O\n",
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"formula_full": "Y1 Mg14 V1 O16",
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"spacegroup": 123
},
{
"id": "mp-1074380",
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"structure_string": "Mg8 Si6\n1.0\n6.915700 -0.140192 -2.614594\n-2.940569 5.125214 -3.372481\n1.090889 2.400450 5.665698\nMg Si\n8 6\ndirect\n0.464485 0.894977 0.594311 Mg\n0.103561 0.223779 0.070943 Mg\n0.194898 0.627424 0.991041 Mg\n0.440506 0.398591 0.559580 Mg\n0.028629 0.563754 0.460100 Mg\n0.486195 0.079412 0.136818 Mg\n0.773188 0.399670 0.967773 Mg\n0.794620 0.844963 0.407040 Mg\n0.071643 0.239602 0.619505 Si\n0.733834 0.217698 0.537493 Si\n0.578921 0.727391 0.934055 Si\n0.499789 0.495591 0.169473 Si\n0.157112 0.962317 0.346059 Si\n0.922577 0.824743 0.955876 Si\n",
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{
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"created_at": "2022-09-04T14:47:16.338921Z",
"structure_string": "Co10 Cu2 N8\n1.0\n8.502740 0.000000 0.000000\n0.000000 5.613491 0.000000\n0.000000 0.000000 4.166625\nCo Cu N\n10 2 8\ndirect\n0.584851 0.478498 0.267760 Co\n0.915149 0.478498 0.267760 Co\n0.584852 0.021500 0.267759 Co\n0.915148 0.021500 0.267759 Co\n0.415149 0.521502 0.732240 Co\n0.084851 0.521502 0.732240 Co\n0.415148 0.978500 0.732241 Co\n0.084852 0.978500 0.732241 Co\n0.750000 0.750000 0.708814 Co\n0.250000 0.250000 0.291186 Co\n0.750000 0.249998 0.719060 Cu\n0.250000 0.750002 0.280940 Cu\n0.750000 0.984036 0.008758 N\n0.750000 0.515960 0.008757 N\n0.250000 0.015964 0.991242 N\n0.250000 0.484040 0.991243 N\n0.547363 0.749998 0.514331 N\n0.952637 0.749998 0.514331 N\n0.452637 0.250002 0.485669 N\n0.047363 0.250002 0.485669 N\n",
"nsites": 20,
"nelements": 3,
"elements": [
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"Cu",
"N"
],
"chemical_system": "Co-Cu-N",
"density": 6.917568950553867,
"density_atomic": 0.10056657287004864,
"volume": 198.87323818664726,
"volume_molar": 5.988213168784985,
"formula_full": "Co10 Cu2 N8",
"formula_reduced": "Co5CuN4",
"formula_anonymous": "AB4C5",
"energy": -143.49424478,
"energy_per_atom": -7.174712239,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.60624478,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0039429,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.293000Z",
"spacegroup": 59
},
{
"id": "mp-1227116",
"created_at": "2022-09-04T14:47:16.361897Z",
"structure_string": "Ca1 Fe1 Si2 Rh1\n1.0\n-2.037079 2.037079 4.895610\n2.037079 -2.037079 4.895610\n2.037079 2.037079 -4.895610\nCa Fe Si Rh\n1 1 2 1\ndirect\n0.000000 0.000000 0.000000 Ca\n0.750000 0.250000 0.500000 Fe\n0.631911 0.631911 0.000000 Si\n0.368089 0.368089 0.000000 Si\n0.250000 0.750000 0.500000 Rh\n",
"nsites": 5,
"nelements": 4,
"elements": [
"Ca",
"Fe",
"Si",
"Rh"
],
"chemical_system": "Ca-Fe-Rh-Si",
"density": 5.210817684299439,
"density_atomic": 0.061530076687195095,
"volume": 81.26107213255823,
"volume_molar": 9.787312293815582,
"formula_full": "Ca1 Fe1 Si2 Rh1",
"formula_reduced": "CaFeSi2Rh",
"formula_anonymous": "ABCD2",
"energy": -32.05796339,
"energy_per_atom": -6.411592678,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -32.19996339,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.0423092,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:04.523000Z",
"spacegroup": 119
},
{
"id": "mp-1184998",
"created_at": "2022-09-04T14:47:16.426606Z",
"structure_string": "Gd1 Cd1 Rh2\n1.0\n0.000000 3.344433 3.344433\n3.344433 0.000000 3.344433\n3.344433 3.344433 0.000000\nGd Cd Rh\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Gd\n0.500000 0.500000 0.500000 Cd\n0.250000 0.250000 0.250000 Rh\n0.750000 0.750000 0.750000 Rh\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Gd",
"Cd",
"Rh"
],
"chemical_system": "Cd-Gd-Rh",
"density": 10.553014834671055,
"density_atomic": 0.05346412894868202,
"volume": 74.81651863886967,
"volume_molar": 11.26389016041092,
"formula_full": "Gd1 Cd1 Rh2",
"formula_reduced": "GdCdRh2",
"formula_anonymous": "ABC2",
"energy": -31.84059582,
"energy_per_atom": -7.960148955,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -31.84059582,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 7.1423104,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:00.066000Z",
"spacegroup": 225
}
]
}