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{
"id": "mp-1245429",
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"structure_string": "Mg2 Zr2 N4\n1.0\n4.494042 -0.000019 0.000045\n-0.000019 4.494042 0.000045\n-2.247020 -2.247019 4.629252\nMg Zr N\n2 2 4\ndirect\n0.375001 0.124999 0.750000 Mg\n0.624999 0.875001 0.250000 Mg\n0.124999 0.375002 0.250000 Zr\n0.875001 0.624998 0.750000 Zr\n0.883805 0.133798 0.767606 N\n0.116195 0.866202 0.232394 N\n0.366202 0.616196 0.732394 N\n0.633798 0.383804 0.267606 N\n",
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{
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{
"id": "mp-1193007",
"created_at": "2022-09-04T14:46:57.819968Z",
"structure_string": "Na2 V2 H4 I4 O18\n1.0\n5.339220 0.000000 0.000000\n0.000000 9.161893 0.000000\n0.000000 3.245308 8.659957\nNa V H I O\n2 2 4 4 18\ndirect\n0.741753 0.040147 0.172121 Na\n0.241753 0.959853 0.827879 Na\n0.717059 0.725622 0.113385 V\n0.217059 0.274378 0.886615 V\n0.048618 0.105657 0.412523 H\n0.548618 0.894343 0.587477 H\n0.213495 0.030570 0.317492 H\n0.713495 0.969430 0.682508 H\n0.399559 0.378986 0.187049 I\n0.899559 0.621014 0.812951 I\n0.325411 0.678171 0.433597 I\n0.825411 0.321829 0.566403 I\n0.452149 0.259521 0.060951 O\n0.952149 0.740479 0.939049 O\n0.645469 0.523421 0.074135 O\n0.145469 0.476579 0.925865 O\n0.592684 0.259380 0.344126 O\n0.092684 0.740620 0.655874 O\n0.557472 0.579987 0.578363 O\n0.057472 0.420013 0.421637 O\n0.440688 0.878511 0.375668 O\n0.940688 0.121489 0.624332 O\n0.472005 0.613494 0.276141 O\n0.972005 0.386506 0.723859 O\n0.547790 0.883867 0.027643 O\n0.047790 0.116133 0.972357 O\n0.928539 0.773871 0.221362 O\n0.428539 0.226129 0.778638 O\n0.086440 0.113512 0.306039 O\n0.586440 0.886488 0.693961 O\n",
"nsites": 30,
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"elements": [
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"H",
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"O"
],
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"density_atomic": 0.07081780922748454,
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"volume_molar": 8.503709484510283,
"formula_full": "Na2 V2 H4 I4 O18",
"formula_reduced": "NaVH2I2O9",
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"energy": -171.90803047,
"energy_per_atom": -5.730267682333333,
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"updated_at": "2021-11-28T01:37:49.766000Z",
"spacegroup": 4
},
{
"id": "mp-755722",
"created_at": "2022-09-04T14:46:42.735144Z",
"structure_string": "Li2 Mn3 Cr1 O8\n1.0\n5.804107 0.000000 0.000000\n-2.874814 5.193501 0.000000\n-0.021625 -3.365133 4.934162\nLi Mn Cr O\n2 3 1 8\ndirect\n0.000000 0.000000 0.500000 Li\n0.500000 0.500000 0.500000 Li\n0.500000 0.000000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.000000 Cr\n0.720085 0.558035 0.195870 O\n0.231706 0.549745 0.204071 O\n0.243665 0.936153 0.772234 O\n0.761910 0.939116 0.795774 O\n0.238090 0.060884 0.204226 O\n0.756335 0.063847 0.227766 O\n0.768294 0.450255 0.795929 O\n0.279915 0.441965 0.804130 O\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.004573110110034,
"density_atomic": 0.09412803697898883,
"volume": 148.73358086841932,
"volume_molar": 6.397818283774744,
"formula_full": "Li2 Mn3 Cr1 O8",
"formula_reduced": "Li2Mn3CrO8",
"formula_anonymous": "AB2C3D8",
"energy": -96.77909971,
"energy_per_atom": -6.912792836428571,
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"updated_at": "2021-11-28T01:37:49.766000Z",
"spacegroup": 2
},
{
"id": "mp-1184519",
"created_at": "2022-09-04T14:46:40.001933Z",
"structure_string": "In6 Cl2\n1.0\n3.290499 -5.699311 0.000000\n3.290499 5.699311 0.000000\n0.000000 0.000000 6.118938\nIn Cl\n6 2\ndirect\n0.165097 0.330194 0.250000 In\n0.669806 0.834903 0.250000 In\n0.165097 0.834903 0.250000 In\n0.834903 0.669806 0.750000 In\n0.330194 0.165097 0.750000 In\n0.834903 0.165097 0.750000 In\n0.333333 0.666667 0.750000 Cl\n0.666667 0.333333 0.250000 Cl\n",
"nsites": 8,
"nelements": 2,
"elements": [
"In",
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],
"chemical_system": "Cl-In",
"density": 5.497512444385157,
"density_atomic": 0.03485778759683826,
"volume": 229.50395167149483,
"volume_molar": 17.27631377427474,
"formula_full": "In6 Cl2",
"formula_reduced": "In3Cl",
"formula_anonymous": "AB3",
"energy": -22.993398220000003,
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"energy_uncorrected": -21.76539822,
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"total_magnetization": 4e-05,
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"updated_at": "2021-11-28T01:37:49.766000Z",
"spacegroup": 194
},
{
"id": "mp-10065",
"created_at": "2022-09-04T14:46:56.524276Z",
"structure_string": "U1 Fe3 B2\n1.0\n2.559269 -4.432784 0.000000\n2.559269 4.432784 0.000000\n0.000000 0.000000 2.832847\nU Fe B\n1 3 2\ndirect\n0.000000 0.000000 0.000000 U\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.500000 Fe\n0.666667 0.333333 0.000000 B\n0.333333 0.666667 0.000000 B\n",
"nsites": 6,
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"elements": [
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],
"chemical_system": "B-Fe-U",
"density": 11.036221202955767,
"density_atomic": 0.09334813158841858,
"volume": 64.27552322583821,
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"formula_full": "U1 Fe3 B2",
"formula_reduced": "UFe3B2",
"formula_anonymous": "AB2C3",
"energy": -52.59400672,
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"updated_at": "2021-11-28T01:37:49.768000Z",
"spacegroup": 191
},
{
"id": "mp-765392",
"created_at": "2022-09-04T14:46:58.080383Z",
"structure_string": "Li6 Fe9 Co1 O20\n1.0\n2.965502 0.000000 0.000000\n0.000000 6.042315 0.000000\n0.000000 2.661343 20.964205\nLi Fe Co O\n6 9 1 20\ndirect\n0.000000 0.606502 0.806684 Li\n0.500000 0.380639 0.693050 Li\n0.500000 0.003530 0.499645 Li\n0.500000 0.609660 0.306284 Li\n0.000000 0.388844 0.192664 Li\n0.000000 0.999665 0.000668 Li\n0.500000 0.301428 0.900325 Fe\n0.000000 0.081996 0.805270 Fe\n0.500000 0.913860 0.697827 Fe\n0.000000 0.702320 0.600433 Fe\n0.500000 0.499319 0.500434 Fe\n0.000000 0.301730 0.399592 Fe\n0.500000 0.084933 0.302282 Fe\n0.000000 0.912292 0.195402 Fe\n0.000000 0.503090 0.999855 Fe\n0.500000 0.700029 0.099307 Co\n0.500000 0.272945 0.991283 O\n0.000000 0.509358 0.902748 O\n0.000000 0.093252 0.900255 O\n0.500000 0.860234 0.795325 O\n0.500000 0.325292 0.809740 O\n0.000000 0.672589 0.693519 O\n0.000000 0.136109 0.707843 O\n0.500000 0.920147 0.601417 O\n0.500000 0.484272 0.597487 O\n0.000000 0.730834 0.507819 O\n0.000000 0.273305 0.494147 O\n0.500000 0.519279 0.403287 O\n0.500000 0.084782 0.398801 O\n0.000000 0.861571 0.292708 O\n0.000000 0.327643 0.304972 O\n0.500000 0.675664 0.188939 O\n0.500000 0.135695 0.204454 O\n0.000000 0.902091 0.099661 O\n0.000000 0.497460 0.096922 O\n0.500000 0.727386 0.009300 O\n",
"nsites": 36,
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"elements": [
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],
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"density": 4.080861274629354,
"density_atomic": 0.0958346407896715,
"volume": 375.6470489518428,
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"formula_full": "Li6 Fe9 Co1 O20",
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"energy": -254.4961548,
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"spacegroup": 6
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{
"id": "mp-768003",
"created_at": "2022-09-04T14:47:02.893166Z",
"structure_string": "Na10 Mn4 P4 C4 O28\n1.0\n6.617766 0.000000 0.000000\n0.000000 9.073570 0.000000\n0.000000 0.138506 10.589597\nNa Mn P C O\n10 4 4 4 28\ndirect\n0.250000 0.078505 0.380882 Na\n0.006509 0.255801 0.631458 Na\n0.493491 0.255801 0.631458 Na\n0.999376 0.237580 0.113817 Na\n0.500624 0.237580 0.113817 Na\n0.499376 0.762420 0.886183 Na\n0.000624 0.762420 0.886183 Na\n0.506509 0.744199 0.368542 Na\n0.993491 0.744199 0.368542 Na\n0.750000 0.921495 0.619118 Na\n0.750000 0.358027 0.889311 Mn\n0.750000 0.355104 0.388058 Mn\n0.250000 0.644896 0.611942 Mn\n0.250000 0.641973 0.110689 Mn\n0.250000 0.423926 0.851533 P\n0.250000 0.419502 0.349932 P\n0.750000 0.580498 0.650068 P\n0.750000 0.576074 0.148467 P\n0.750000 0.070176 0.858768 C\n0.750000 0.065865 0.370081 C\n0.250000 0.934135 0.629919 C\n0.250000 0.929824 0.141232 C\n0.250000 0.075473 0.625229 O\n0.250000 0.070109 0.145505 O\n0.750000 0.142103 0.965920 O\n0.750000 0.137487 0.478067 O\n0.750000 0.150964 0.756031 O\n0.750000 0.144042 0.266993 O\n0.060412 0.332916 0.890696 O\n0.439588 0.332916 0.890696 O\n0.065061 0.323716 0.386548 O\n0.434939 0.323716 0.386548 O\n0.250000 0.442368 0.704402 O\n0.750000 0.429904 0.584189 O\n0.250000 0.445107 0.202056 O\n0.750000 0.422220 0.086915 O\n0.250000 0.577780 0.913085 O\n0.750000 0.554893 0.797944 O\n0.250000 0.570096 0.415811 O\n0.750000 0.557632 0.295598 O\n0.565061 0.676284 0.613452 O\n0.934939 0.676284 0.613452 O\n0.560412 0.667084 0.109304 O\n0.939588 0.667084 0.109304 O\n0.250000 0.855958 0.733007 O\n0.250000 0.849036 0.243969 O\n0.250000 0.862513 0.521933 O\n0.250000 0.857897 0.034080 O\n0.750000 0.929891 0.854495 O\n0.750000 0.924527 0.374771 O\n",
"nsites": 50,
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],
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"density": 2.7931203618438913,
"density_atomic": 0.07863229851031155,
"volume": 635.8710217970188,
"volume_molar": 7.65860959693335,
"formula_full": "Na10 Mn4 P4 C4 O28",
"formula_reduced": "Na5Mn2P2(CO7)2",
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"energy": -363.79941663,
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"spacegroup": 11
},
{
"id": "mp-863857",
"created_at": "2022-09-04T14:46:54.739732Z",
"structure_string": "Mn3 Co3 Sb2 O16\n1.0\n-5.830813 0.000000 0.000000\n2.882145 5.083803 0.000000\n-0.017371 -0.088398 -9.274670\nMn Co Sb O\n3 3 2 16\ndirect\n0.337194 0.171277 0.212531 Mn\n0.170050 0.337485 0.714072 Mn\n0.170905 0.832082 0.713372 Mn\n0.833195 0.176218 0.215492 Co\n0.829028 0.669566 0.206904 Co\n0.667153 0.833920 0.709299 Co\n0.671935 0.334016 0.489668 Sb\n0.337122 0.671395 0.991991 Sb\n0.838002 0.166631 0.601539 O\n0.963865 0.466615 0.336298 O\n0.663047 0.316303 0.108746 O\n0.000383 0.016874 0.307131 O\n0.011803 0.007124 0.810602 O\n0.840449 0.671090 0.598016 O\n0.521542 0.037057 0.333574 O\n0.513688 0.471885 0.340329 O\n0.675825 0.845001 0.099407 O\n0.330520 0.162209 0.601464 O\n0.471138 0.509796 0.840932 O\n0.469569 0.960355 0.839576 O\n0.316639 0.655551 0.606494 O\n0.164185 0.329389 0.100789 O\n0.035835 0.519989 0.835394 O\n0.166928 0.837973 0.102097 O\n",
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{
"id": "mp-772088",
"created_at": "2022-09-04T14:47:00.984607Z",
"structure_string": "Cu2 Ni8 O10\n1.0\n1.490562 12.205342 0.000000\n-1.490562 12.205342 0.000000\n0.000000 0.371530 5.146323\nCu Ni O\n2 8 10\ndirect\n0.900013 0.900013 0.699531 Cu\n0.099987 0.099987 0.300469 Cu\n0.200353 0.200353 0.600264 Ni\n0.699495 0.699495 0.100083 Ni\n0.600030 0.600030 0.799660 Ni\n0.500000 0.500000 0.500000 Ni\n0.000000 0.000000 0.000000 Ni\n0.300505 0.300505 0.899917 Ni\n0.399970 0.399970 0.200340 Ni\n0.799647 0.799647 0.399736 Ni\n0.750338 0.750338 0.751070 O\n0.651060 0.651060 0.454263 O\n0.150356 0.150356 0.945953 O\n0.049440 0.049440 0.653318 O\n0.249662 0.249662 0.248930 O\n0.348940 0.348940 0.545737 O\n0.451099 0.451099 0.853406 O\n0.548901 0.548901 0.146594 O\n0.849644 0.849644 0.054047 O\n0.950560 0.950560 0.346682 O\n",
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"formula_full": "Cu2 Ni8 O10",
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{
"id": "mp-14374",
"created_at": "2022-09-04T14:46:41.680834Z",
"structure_string": "Na3 Rh1 N6 O12\n1.0\n5.545323 -4.051410 0.000000\n5.545323 4.051410 0.000000\n2.585366 0.000000 6.362422\nNa Rh N O\n3 1 6 12\ndirect\n0.734763 0.734763 0.734763 Na\n0.265237 0.265237 0.265237 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.000000 0.000000 Rh\n0.174679 0.798373 0.798373 N\n0.798373 0.798373 0.174679 N\n0.798373 0.174679 0.798373 N\n0.201627 0.825321 0.201627 N\n0.825321 0.201627 0.201627 N\n0.201627 0.201627 0.825321 N\n0.282158 0.911544 0.282158 O\n0.717842 0.088456 0.717842 O\n0.717842 0.717842 0.088456 O\n0.088456 0.717842 0.717842 O\n0.628667 0.241644 0.241644 O\n0.241644 0.241644 0.628667 O\n0.241644 0.628667 0.241644 O\n0.758356 0.371333 0.758356 O\n0.371333 0.758356 0.758356 O\n0.758356 0.758356 0.371333 O\n0.911544 0.282158 0.282158 O\n0.282158 0.282158 0.911544 O\n",
"nsites": 22,
"nelements": 4,
"elements": [
"Na",
"Rh",
"N",
"O"
],
"chemical_system": "N-Na-O-Rh",
"density": 2.601670066908393,
"density_atomic": 0.07695505813336165,
"volume": 285.8811432755261,
"volume_molar": 7.825529479249752,
"formula_full": "Na3 Rh1 N6 O12",
"formula_reduced": "Na3Rh(NO2)6",
"formula_anonymous": "AB3C6D12",
"energy": -144.87540929,
"energy_per_atom": -6.585245876818181,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -136.63140929,
"band_gap": 2.6076,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002985,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:49.788000Z",
"spacegroup": 166
},
{
"id": "mp-1273464",
"created_at": "2022-09-04T14:47:01.344565Z",
"structure_string": "Li4 Fe6 Sn2 O16\n1.0\n-2.969756 5.166438 0.038142\n-2.987870 -1.660372 9.598166\n3.106020 5.245972 0.082469\nLi Fe Sn O\n4 6 2 16\ndirect\n0.313252 0.564236 0.364943 Li\n0.821269 0.063946 0.363230 Li\n0.187083 0.935856 0.634274 Li\n0.678663 0.436061 0.637385 Li\n0.250229 0.750281 0.999731 Fe\n0.750039 0.749978 0.999550 Fe\n0.993617 0.499144 0.001073 Fe\n0.749948 0.249934 0.000235 Fe\n0.249764 0.250113 0.000513 Fe\n0.506223 0.000736 0.999197 Fe\n0.749998 0.749722 0.499933 Sn\n0.249925 0.250289 0.500285 Sn\n0.086809 0.633943 0.798066 O\n0.604451 0.134493 0.802451 O\n0.413145 0.866588 0.201382 O\n0.895780 0.364754 0.198008 O\n0.875473 0.859571 0.226390 O\n0.406453 0.361235 0.231485 O\n0.110407 0.622089 0.225446 O\n0.622971 0.127708 0.219724 O\n0.651877 0.631670 0.226189 O\n0.161084 0.129253 0.226827 O\n0.848918 0.867766 0.772657 O\n0.337963 0.371475 0.774592 O\n0.389374 0.877218 0.773868 O\n0.877132 0.372677 0.780204 O\n0.624157 0.640375 0.773782 O\n0.093996 0.138892 0.768581 O\n",
"nsites": 28,
"nelements": 4,
"elements": [
"Li",
"Fe",
"Sn",
"O"
],
"chemical_system": "Fe-Li-O-Sn",
"density": 4.664279861479357,
"density_atomic": 0.09185351712991408,
"volume": 304.8331830385752,
"volume_molar": 6.556244059204087,
"formula_full": "Li4 Fe6 Sn2 O16",
"formula_reduced": "Li2Fe3SnO8",
"formula_anonymous": "AB2C3D8",
"energy": -196.42755745,
"energy_per_atom": -7.0152699089285715,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -171.89955745,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.7091479,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.790000Z",
"spacegroup": 15
}
]
}