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{
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{
"id": "mp-1178645",
"created_at": "2022-09-04T14:47:00.506637Z",
"structure_string": "Zn1 In1 Cu3 Se4\n1.0\n5.857754 0.000000 0.000000\n0.000000 5.857754 0.000000\n0.000000 0.000000 5.857754\nZn In Cu Se\n1 1 3 4\ndirect\n0.500000 0.500000 0.500000 Zn\n0.000000 0.000000 0.000000 In\n0.000000 0.500000 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.000000 0.000000 Cu\n0.257217 0.257217 0.257217 Se\n0.742783 0.742783 0.257217 Se\n0.257217 0.742783 0.742783 Se\n0.742783 0.257217 0.742783 Se\n",
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{
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"structure_string": "Sm3 Mg1 Bi1 Ru4 O14\n1.0\n-5.286722 0.000077 -5.286575\n5.286718 -5.286872 0.000081\n-5.260297 -5.260447 -0.026350\nSm Mg Bi Ru O\n3 1 1 4 14\ndirect\n0.249724 0.376911 0.373297 Sm\n0.249718 0.872805 0.373303 Sm\n0.753851 0.376925 0.373273 Sm\n0.999004 0.999494 0.001518 Mg\n0.752864 0.376437 0.870677 Bi\n0.730002 0.865010 0.404932 Ru\n0.268395 0.866256 0.865412 Ru\n0.268379 0.402127 0.865413 Ru\n0.732548 0.866286 0.865422 Ru\n0.494415 0.247203 0.258323 O\n0.002974 0.501486 0.495490 O\n0.903818 0.951929 0.547898 O\n0.500159 0.548288 0.547912 O\n0.500182 0.951905 0.547897 O\n0.100142 0.550068 0.950607 O\n0.499367 0.949295 0.950619 O\n0.499358 0.550082 0.950612 O\n0.574494 0.787237 0.213307 O\n0.999446 0.212217 0.213257 O\n0.999437 0.787198 0.213270 O\n0.419867 0.209927 0.789185 O\n0.000930 0.790953 0.789186 O\n0.000925 0.209962 0.789192 O\n",
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"formula_full": "Sm3 Mg1 Bi1 Ru4 O14",
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"updated_at": "2021-11-28T01:37:45.272000Z",
"spacegroup": 160
},
{
"id": "mp-759909",
"created_at": "2022-09-04T14:46:59.362974Z",
"structure_string": "Li20 Mn4 O12 F4\n1.0\n6.354787 0.000000 0.000000\n0.000000 7.034640 0.000000\n0.000000 0.000000 9.510224\nLi Mn O F\n20 4 12 4\ndirect\n0.000562 0.925308 0.382923 Li\n0.506735 0.959560 0.376024 Li\n0.993265 0.959560 0.876024 Li\n0.499438 0.925308 0.882923 Li\n0.243902 0.750000 0.106742 Li\n0.256098 0.750000 0.606742 Li\n0.000562 0.574692 0.382923 Li\n0.506735 0.540440 0.376024 Li\n0.993265 0.540440 0.876024 Li\n0.499438 0.574692 0.882923 Li\n0.006735 0.459560 0.123976 Li\n0.999438 0.425308 0.617077 Li\n0.500562 0.425308 0.117077 Li\n0.493265 0.459560 0.623976 Li\n0.743902 0.250000 0.393258 Li\n0.756098 0.250000 0.893258 Li\n0.999438 0.074692 0.617077 Li\n0.006735 0.040440 0.123976 Li\n0.493265 0.040440 0.623976 Li\n0.500562 0.074692 0.117077 Li\n0.756310 0.750000 0.097165 Mn\n0.743690 0.750000 0.597165 Mn\n0.256310 0.250000 0.402835 Mn\n0.243690 0.250000 0.902835 Mn\n0.745532 0.004749 0.998881 O\n0.754468 0.004749 0.498881 O\n0.001401 0.750000 0.228938 O\n0.498599 0.750000 0.728938 O\n0.745532 0.495251 0.998881 O\n0.754468 0.495251 0.498881 O\n0.254468 0.504749 0.001119 O\n0.245532 0.504749 0.501119 O\n0.998599 0.250000 0.771062 O\n0.501401 0.250000 0.271062 O\n0.245532 0.995251 0.501119 O\n0.254468 0.995251 0.001119 O\n0.009504 0.750000 0.741768 F\n0.490496 0.750000 0.241768 F\n0.990496 0.250000 0.258232 F\n0.509504 0.250000 0.758232 F\n",
"nsites": 40,
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"elements": [
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"density_atomic": 0.09408629555495206,
"volume": 425.14161880927276,
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"formula_full": "Li20 Mn4 O12 F4",
"formula_reduced": "Li5MnO3F",
"formula_anonymous": "ABC3D5",
"energy": -228.94336515,
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"band_gap": 1.8802,
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"updated_at": "2021-11-28T01:37:49.068000Z",
"spacegroup": 62
},
{
"id": "mp-1247021",
"created_at": "2022-09-04T14:46:59.482449Z",
"structure_string": "Mn2 Pb8 N8\n1.0\n6.331500 -0.069624 -0.263959\n2.255508 5.995093 -0.696189\n1.375276 1.822144 9.050804\nMn Pb N\n2 8 8\ndirect\n0.730851 0.913892 0.789613 Mn\n0.269149 0.086108 0.210387 Mn\n0.807431 0.628320 0.177385 Pb\n0.192569 0.371680 0.822615 Pb\n0.725166 0.231379 0.013532 Pb\n0.274834 0.768621 0.986468 Pb\n0.719180 0.471590 0.625241 Pb\n0.280820 0.528410 0.374759 Pb\n0.241007 0.991478 0.591725 Pb\n0.758993 0.008522 0.408275 Pb\n0.937094 0.850306 0.654685 N\n0.062906 0.149694 0.345315 N\n0.843431 0.861648 0.962813 N\n0.156569 0.138352 0.037187 N\n0.549536 0.766656 0.780239 N\n0.450464 0.233344 0.219760 N\n0.417247 0.797135 0.227773 N\n0.582753 0.202865 0.772227 N\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "Mn-N-Pb",
"density": 8.812464933918031,
"density_atomic": 0.05082432495510351,
"volume": 354.16112296426155,
"volume_molar": 11.848934078946952,
"formula_full": "Mn2 Pb8 N8",
"formula_reduced": "Mn(PbN)4",
"formula_anonymous": "AB4C4",
"energy": -110.80344188,
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"spacegroup": 2
},
{
"id": "mp-1178711",
"created_at": "2022-09-04T14:46:59.482901Z",
"structure_string": "Zn2 C4 Br8 N12\n1.0\n5.814460 0.000000 0.000000\n1.541668 8.474847 0.000000\n0.981659 0.009755 14.509304\nZn C Br N\n2 4 8 12\ndirect\n0.313176 0.075719 0.281078 Zn\n0.686824 0.924281 0.718922 Zn\n0.727691 0.350545 0.387875 C\n0.272309 0.649455 0.612125 C\n0.809607 0.255914 0.049371 C\n0.190393 0.744086 0.950629 C\n0.245556 0.269360 0.159496 Br\n0.754444 0.730640 0.840504 Br\n0.299087 0.183146 0.432317 Br\n0.700913 0.816854 0.567683 Br\n0.643063 0.855403 0.242452 Br\n0.356937 0.144597 0.757548 Br\n0.125511 0.842335 0.266759 Br\n0.874489 0.157665 0.733241 Br\n0.741382 0.219888 0.423618 N\n0.258618 0.780112 0.576382 N\n0.605426 0.493571 0.348531 N\n0.394574 0.506429 0.651469 N\n0.822849 0.484428 0.351229 N\n0.177151 0.515572 0.648771 N\n0.814091 0.256352 0.133252 N\n0.185909 0.743648 0.866748 N\n0.691449 0.242902 0.966045 N\n0.308551 0.757098 0.033955 N\n0.900201 0.264394 0.954829 N\n0.099799 0.735606 0.045171 N\n",
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"elements": [
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"C",
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],
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"density": 2.290416479407572,
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"volume": 714.9700239047805,
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"formula_full": "Zn2 C4 Br8 N12",
"formula_reduced": "ZnC2(Br2N3)2",
"formula_anonymous": "AB2C4D6",
"energy": -143.20925015,
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{
"id": "mp-989557",
"created_at": "2022-09-04T14:46:59.493269Z",
"structure_string": "Y1 Tc1 N3\n1.0\n1.997824 -3.692249 0.000000\n1.997824 3.692249 0.000000\n0.000000 0.000000 4.066441\nY Tc N\n1 1 3\ndirect\n0.169183 0.830817 0.500000 Y\n0.474687 0.525313 0.000000 Tc\n0.922862 0.411149 0.000000 N\n0.588851 0.077138 0.000000 N\n0.489838 0.510162 0.500000 N\n",
"nsites": 5,
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"density": 6.33652924815243,
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"volume": 59.9919085742968,
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"formula_full": "Y1 Tc1 N3",
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"energy": -45.60430755,
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"updated_at": "2021-11-28T01:37:51.009000Z",
"spacegroup": 38
},
{
"id": "mp-1176640",
"created_at": "2022-09-04T14:46:59.500053Z",
"structure_string": "Li2 Mn2 Cr2 O8\n1.0\n-2.932111 2.992726 4.178115\n2.932111 -2.992726 4.178115\n2.932111 2.992726 -4.178115\nLi Mn Cr O\n2 2 2 8\ndirect\n0.868707 0.118707 0.750000 Li\n0.131293 0.881293 0.250000 Li\n0.500000 0.500000 0.500000 Mn\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Cr\n0.000000 0.500000 0.500000 Cr\n0.710303 0.742670 0.967634 O\n0.275036 0.742670 0.532366 O\n0.269000 0.290348 0.521349 O\n0.269000 0.747651 0.978651 O\n0.731000 0.709652 0.478651 O\n0.731000 0.252349 0.021349 O\n0.724964 0.257330 0.467634 O\n0.289697 0.257330 0.032366 O\n",
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"Cr",
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"volume": 146.65191713070055,
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"formula_full": "Li2 Mn2 Cr2 O8",
"formula_reduced": "LiMnCrO4",
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"energy": -112.2089271,
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{
"id": "mp-1028287",
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"structure_string": "Sr1 Mg14 Sn1\n1.0\n6.574970 0.049271 0.000000\n-3.244815 5.620184 0.000000\n0.000000 0.000000 10.576009\nSr Mg Sn\n1 14 1\ndirect\n0.164167 0.832083 0.125000 Sr\n0.163828 0.331914 0.625000 Mg\n0.165918 0.832959 0.625000 Mg\n0.663331 0.336331 0.125000 Mg\n0.667320 0.331757 0.625000 Mg\n0.663331 0.826999 0.125000 Mg\n0.667320 0.835562 0.625000 Mg\n0.336930 0.172932 0.385660 Mg\n0.336930 0.172932 0.864340 Mg\n0.336930 0.663998 0.385660 Mg\n0.336930 0.663998 0.864340 Mg\n0.832848 0.166424 0.372505 Mg\n0.832848 0.166424 0.877495 Mg\n0.826351 0.663176 0.385988 Mg\n0.826351 0.663176 0.864012 Mg\n0.178669 0.339334 0.125000 Sn\n",
"nsites": 16,
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"elements": [
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"Mg",
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],
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"density": 2.312478373797154,
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"volume": 392.5012506444211,
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"formula_full": "Sr1 Mg14 Sn1",
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"spacegroup": 38
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{
"id": "mp-1238894",
"created_at": "2022-09-04T14:46:59.520034Z",
"structure_string": "K1 Cr2 S4\n1.0\n3.510968 0.000000 0.000000\n0.000000 5.915665 0.000000\n0.000000 0.042998 7.636874\nK Cr S\n1 2 4\ndirect\n0.000000 0.500000 0.000000 K\n0.500000 0.000000 0.500000 Cr\n0.000000 0.500000 0.500000 Cr\n0.000000 0.837001 0.326682 S\n0.500000 0.335815 0.326422 S\n0.500000 0.664185 0.673578 S\n0.000000 0.162999 0.673318 S\n",
"nsites": 7,
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"elements": [
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],
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"formula_full": "K1 Cr2 S4",
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"spacegroup": 10
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{
"id": "mp-554883",
"created_at": "2022-09-04T14:46:59.612691Z",
"structure_string": "Al2 H6 O6\n1.0\n5.039579 0.000000 0.000000\n-2.469900 4.455216 0.000000\n-0.828666 -2.144366 4.841484\nAl H O\n2 6 6\ndirect\n0.171516 0.333993 0.002158 Al\n0.828484 0.666007 0.997842 Al\n0.585985 0.913914 0.797798 H\n0.089078 0.630902 0.406840 H\n0.414015 0.086086 0.202202 H\n0.910922 0.369098 0.593160 H\n0.662714 0.781952 0.414095 H\n0.337286 0.218048 0.585905 H\n0.226145 0.096509 0.210173 O\n0.041832 0.524347 0.784080 O\n0.958168 0.475653 0.215920 O\n0.415062 0.266648 0.784445 O\n0.773855 0.903491 0.789827 O\n0.584938 0.733352 0.215555 O\n",
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"elements": [
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"formula_full": "Al2 H6 O6",
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{
"id": "mp-1045883",
"created_at": "2022-09-04T14:46:59.358130Z",
"structure_string": "Zn2 P8 W2 O24\n1.0\n4.415732 6.359068 0.000000\n-4.415732 6.359068 0.000000\n0.000000 4.906359 9.177221\nZn P W O\n2 8 2 24\ndirect\n0.985215 0.014785 0.750000 Zn\n0.014785 0.985215 0.250000 Zn\n0.327081 0.312996 0.690630 P\n0.687004 0.672919 0.809370 P\n0.672919 0.687004 0.309370 P\n0.312996 0.327081 0.190630 P\n0.717689 0.275576 0.470738 P\n0.724424 0.282311 0.029262 P\n0.282311 0.724424 0.529262 P\n0.275576 0.717689 0.970738 P\n0.500000 0.000000 0.000000 W\n0.000000 0.500000 0.500000 W\n0.333995 0.531412 0.658945 O\n0.468588 0.666005 0.841055 O\n0.666005 0.468588 0.341055 O\n0.531412 0.333995 0.158945 O\n0.507708 0.235498 0.567343 O\n0.764502 0.492292 0.932657 O\n0.492292 0.764502 0.432657 O\n0.235498 0.507708 0.067343 O\n0.352026 0.199927 0.838112 O\n0.800073 0.647974 0.661888 O\n0.647974 0.800073 0.161888 O\n0.199927 0.352026 0.338112 O\n0.148063 0.310975 0.664464 O\n0.689025 0.851937 0.835536 O\n0.851937 0.689025 0.335536 O\n0.310975 0.148063 0.164464 O\n0.797401 0.329188 0.558349 O\n0.670812 0.202599 0.941651 O\n0.202599 0.670812 0.441651 O\n0.329188 0.797401 0.058349 O\n0.825611 0.110339 0.410460 O\n0.889661 0.174389 0.089540 O\n0.174389 0.889661 0.589540 O\n0.110339 0.825611 0.910460 O\n",
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"nelements": 4,
"elements": [
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],
"chemical_system": "O-P-W-Zn",
"density": 3.641626124111103,
"density_atomic": 0.06984979542527396,
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"volume_molar": 8.62155819259707,
"formula_full": "Zn2 P8 W2 O24",
"formula_reduced": "ZnP4WO12",
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"formation_energy": null,
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"energy_uncorrected": -248.17957076,
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"updated_at": "2021-11-28T01:37:51.531000Z",
"spacegroup": 15
},
{
"id": "mp-759868",
"created_at": "2022-09-04T14:46:59.368034Z",
"structure_string": "Li6 Sb4 P6 O24\n1.0\n2.841333 4.286546 0.000000\n-2.841333 4.286546 0.000000\n0.000000 0.043729 20.095018\nLi Sb P O\n6 4 6 24\ndirect\n0.000693 0.000693 0.162558 Li\n0.339402 0.339402 0.907140 Li\n0.337070 0.337070 0.239695 Li\n0.662930 0.662930 0.760305 Li\n0.999307 0.999307 0.837442 Li\n0.660598 0.660598 0.092860 Li\n0.000000 0.000000 0.500000 Sb\n0.991234 0.991234 0.325041 Sb\n0.008766 0.008766 0.674959 Sb\n0.000000 0.000000 0.000000 Sb\n0.353876 0.353876 0.757983 P\n0.354229 0.354229 0.084679 P\n0.355954 0.355954 0.410226 P\n0.644046 0.644046 0.589774 P\n0.645771 0.645771 0.915321 P\n0.646124 0.646124 0.242017 P\n0.689596 0.235797 0.413964 O\n0.687812 0.249963 0.755952 O\n0.688577 0.248393 0.085261 O\n0.751607 0.311423 0.914739 O\n0.764203 0.310404 0.586036 O\n0.750037 0.312188 0.244048 O\n0.750171 0.750171 0.528491 O\n0.752995 0.752995 0.855115 O\n0.748781 0.748781 0.180600 O\n0.275326 0.275326 0.341760 O\n0.746529 0.746529 0.306368 O\n0.735686 0.735686 0.983074 O\n0.724674 0.724674 0.658240 O\n0.249829 0.249829 0.471509 O\n0.253471 0.253471 0.693632 O\n0.251219 0.251219 0.819400 O\n0.264314 0.264314 0.016926 O\n0.247005 0.247005 0.144885 O\n0.310404 0.764203 0.586036 O\n0.312188 0.750037 0.244048 O\n0.311423 0.751607 0.914739 O\n0.235797 0.689596 0.413964 O\n0.248393 0.688577 0.085261 O\n0.249963 0.687812 0.755952 O\n",
"nsites": 40,
"nelements": 4,
"elements": [
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],
"chemical_system": "Li-O-P-Sb",
"density": 3.72654819623645,
"density_atomic": 0.08171691678244605,
"volume": 489.4947285699913,
"volume_molar": 7.369515391816202,
"formula_full": "Li6 Sb4 P6 O24",
"formula_reduced": "Li3Sb2(PO4)3",
"formula_anonymous": "A2B3C3D12",
"energy": -276.07970774,
"energy_per_atom": -6.9019926935,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"total_magnetization": 0.010528,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:44.588000Z",
"spacegroup": 12
}
]
}