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{
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{
"id": "mp-758232",
"created_at": "2022-09-04T14:42:15.200522Z",
"structure_string": "Li4 Fe2 P4 O16\n1.0\n4.825007 0.000000 0.000000\n0.139538 5.910763 0.000000\n0.045895 0.014873 10.229669\nLi Fe P O\n4 2 4 16\ndirect\n0.000000 0.000000 0.000000 Li\n0.531263 0.252890 0.774317 Li\n0.500000 0.500000 0.500000 Li\n0.468737 0.747110 0.225683 Li\n0.016115 0.746857 0.721122 Fe\n0.983885 0.253143 0.278878 Fe\n0.584076 0.751082 0.897300 P\n0.067670 0.248781 0.593632 P\n0.932330 0.751219 0.406368 P\n0.415924 0.248918 0.102700 P\n0.341253 0.248158 0.957446 O\n0.267576 0.761761 0.877197 O\n0.738153 0.954866 0.830662 O\n0.728874 0.552525 0.820204 O\n0.188615 0.036751 0.664652 O\n0.205196 0.456149 0.662569 O\n0.752506 0.265281 0.595559 O\n0.813664 0.747094 0.549761 O\n0.186336 0.252906 0.450239 O\n0.247494 0.734719 0.404441 O\n0.811385 0.963249 0.335348 O\n0.794804 0.543851 0.337431 O\n0.271126 0.447475 0.179796 O\n0.261847 0.045134 0.169338 O\n0.732424 0.238239 0.122803 O\n0.658747 0.751842 0.042554 O\n",
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"formula_full": "Li4 Fe2 P4 O16",
"formula_reduced": "Li2Fe(PO4)2",
"formula_anonymous": "AB2C2D8",
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"spacegroup": 2
},
{
"id": "mp-1187242",
"created_at": "2022-09-04T14:42:15.902289Z",
"structure_string": "Ta1 Nb1 Re2\n1.0\n0.000000 3.210500 3.210500\n3.210500 0.000000 3.210500\n3.210500 3.210500 0.000000\nTa Nb Re\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Nb\n0.250000 0.250000 0.250000 Re\n0.750000 0.750000 0.750000 Re\n",
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"elements": [
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"Nb",
"Re"
],
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"density": 16.214886239775,
"density_atomic": 0.0604382628211123,
"volume": 66.18323911525,
"volume_molar": 9.964119547619335,
"formula_full": "Ta1 Nb1 Re2",
"formula_reduced": "TaNbRe2",
"formula_anonymous": "ABC2",
"energy": -48.21848655,
"energy_per_atom": -12.0546216375,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -48.21848655,
"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:37.357000Z",
"spacegroup": 225
},
{
"id": "mp-1225423",
"created_at": "2022-09-04T14:42:15.187543Z",
"structure_string": "Fe16 W8 N4\n1.0\n-5.463656 -0.021431 -5.489720\n5.442225 -5.442225 0.000000\n-5.448184 -5.448184 -0.036687\nFe W N\n16 8 4\ndirect\n0.751934 0.375967 0.877989 Fe\n0.250711 0.372574 0.378202 Fe\n0.250711 0.878137 0.378202 Fe\n0.744485 0.372243 0.376204 Fe\n0.347136 0.173568 0.483071 Fe\n0.661135 0.170152 0.169774 Fe\n0.661135 0.490983 0.169774 Fe\n0.336829 0.168414 0.165059 Fe\n0.157302 0.578651 0.261417 Fe\n0.840979 0.579030 0.576352 Fe\n0.840979 0.261949 0.576352 Fe\n0.159197 0.579599 0.581516 Fe\n0.895321 0.947661 0.547924 Fe\n0.502719 0.554357 0.549370 Fe\n0.502719 0.948363 0.549370 Fe\n0.099019 0.549509 0.949477 Fe\n0.500410 0.948640 0.943741 W\n0.500410 0.551770 0.943741 W\n0.594575 0.797288 0.214033 W\n0.988594 0.197089 0.209399 W\n0.988594 0.791506 0.209399 W\n0.403677 0.201838 0.787623 W\n0.009432 0.804547 0.797058 W\n0.009432 0.204886 0.797058 W\n0.741643 0.870822 0.392931 N\n0.253030 0.870195 0.872606 N\n0.253030 0.382835 0.872606 N\n0.754861 0.877431 0.869751 N\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Fe",
"W",
"N"
],
"chemical_system": "Fe-N-W",
"density": 12.387034506725145,
"density_atomic": 0.08630044554919063,
"volume": 324.4479193799782,
"volume_molar": 6.978110856412002,
"formula_full": "Fe16 W8 N4",
"formula_reduced": "Fe4W2N",
"formula_anonymous": "AB2C4",
"energy": -273.86012124,
"energy_per_atom": -9.780718615714287,
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"energy_uncorrected": -272.41612124,
"band_gap": 0.0,
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"updated_at": "2021-11-28T01:35:39.411000Z",
"spacegroup": 8
},
{
"id": "mp-1275144",
"created_at": "2022-09-04T14:42:15.189082Z",
"structure_string": "V2 Zn4 W2 O12\n1.0\n0.000379 5.271053 -0.000380\n0.012814 -0.000550 7.806515\n5.286160 0.000380 -0.007930\nV Zn W O\n2 4 2 12\ndirect\n0.499993 0.500003 0.000009 V\n0.000000 0.999997 0.500002 V\n0.025870 0.250921 0.011276 Zn\n0.525479 0.249211 0.488678 Zn\n0.974131 0.749079 0.988724 Zn\n0.474521 0.750789 0.511321 Zn\n0.000001 0.500001 0.499999 W\n0.500000 0.000000 0.999999 W\n0.319260 0.435399 0.667232 O\n0.818785 0.064667 0.833329 O\n0.680741 0.564600 0.332768 O\n0.181216 0.935334 0.166670 O\n0.174512 0.565919 0.172177 O\n0.675235 0.934107 0.328184 O\n0.825489 0.434081 0.827823 O\n0.324766 0.065894 0.671815 O\n0.413621 0.246149 0.115859 O\n0.913624 0.254064 0.384332 O\n0.086377 0.745936 0.615667 O\n0.586379 0.753850 0.884140 O\n",
"nsites": 20,
"nelements": 4,
"elements": [
"V",
"Zn",
"W",
"O"
],
"chemical_system": "O-V-W-Zn",
"density": 7.04766228674193,
"density_atomic": 0.09194625501303291,
"volume": 217.518375241766,
"volume_molar": 6.5496313679620695,
"formula_full": "V2 Zn4 W2 O12",
"formula_reduced": "VZn2WO6",
"formula_anonymous": "ABC2D6",
"energy": -149.14977398000002,
"energy_per_atom": -7.457488699000001,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -128.62977398,
"band_gap": 1.7396999999999996,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 6.0012603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:43.264000Z",
"spacegroup": 14
},
{
"id": "mp-1521843",
"created_at": "2022-09-04T14:42:15.192017Z",
"structure_string": "Sr1 Pr1 Eu1 Sb1 O6\n1.0\n0.000000 -4.297961 -4.297961\n4.297961 0.000000 -4.297961\n4.297961 -4.297961 0.000000\nSr Pr Eu Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Pr\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Sb\n0.732072 0.267928 0.267928 O\n0.267928 0.732072 0.732072 O\n0.732072 0.267928 0.732072 O\n0.267928 0.732072 0.267928 O\n0.732072 0.732072 0.267928 O\n0.267928 0.267928 0.732072 O\n",
"nsites": 10,
"nelements": 5,
"elements": [
"Sr",
"Pr",
"Eu",
"Sb",
"O"
],
"chemical_system": "Eu-O-Pr-Sb-Sr",
"density": 6.256233975443429,
"density_atomic": 0.06297709059082551,
"volume": 158.78790058708742,
"volume_molar": 9.562430883203271,
"formula_full": "Sr1 Pr1 Eu1 Sb1 O6",
"formula_reduced": "SrPrEuSbO6",
"formula_anonymous": "ABCDE6",
"energy": -79.44134226,
"energy_per_atom": -7.944134226,
"energy_above_hull": null,
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"energy_uncorrected": -75.31934226,
"band_gap": 0.4518000000000004,
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"updated_at": "2021-11-28T01:35:35.588000Z",
"spacegroup": 216
},
{
"id": "mp-697792",
"created_at": "2022-09-04T14:42:15.193406Z",
"structure_string": "Li2 Mn4 P6 O24\n1.0\n4.207222 7.305102 0.000000\n-4.207222 7.305102 0.000000\n0.000000 4.837178 7.090415\nLi Mn P O\n2 4 6 24\ndirect\n0.028649 0.366081 0.951439 Li\n0.366081 0.028649 0.451439 Li\n0.850863 0.357508 0.427698 Mn\n0.149436 0.645903 0.567896 Mn\n0.357508 0.850863 0.927698 Mn\n0.645903 0.149436 0.067896 Mn\n0.748653 0.528237 0.755741 P\n0.528237 0.748653 0.255741 P\n0.037256 0.959770 0.746643 P\n0.474382 0.248417 0.744527 P\n0.959770 0.037256 0.246643 P\n0.248417 0.474382 0.244527 P\n0.367508 0.724927 0.452812 O\n0.631944 0.279242 0.549281 O\n0.279242 0.631944 0.049281 O\n0.043614 0.770229 0.753124 O\n0.408487 0.272110 0.242620 O\n0.000122 0.874190 0.424321 O\n0.124308 0.018094 0.057728 O\n0.235961 0.941926 0.736827 O\n0.725846 0.589957 0.260492 O\n0.874190 0.000122 0.924321 O\n0.589957 0.725846 0.760492 O\n0.054789 0.463360 0.289851 O\n0.941926 0.235961 0.236827 O\n0.532062 0.945909 0.217768 O\n0.018094 0.124308 0.557728 O\n0.259052 0.511485 0.396845 O\n0.486493 0.742942 0.104562 O\n0.742942 0.486493 0.604562 O\n0.511485 0.259052 0.896845 O\n0.272110 0.408487 0.742620 O\n0.945909 0.532062 0.717768 O\n0.724927 0.367508 0.952812 O\n0.463360 0.054789 0.789851 O\n0.770229 0.043614 0.253124 O\n",
"nsites": 36,
"nelements": 4,
"elements": [
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"Mn",
"P",
"O"
],
"chemical_system": "Li-Mn-O-P",
"density": 3.061196903885293,
"density_atomic": 0.0825998268557566,
"volume": 435.83626467966457,
"volume_molar": 7.290742595037656,
"formula_full": "Li2 Mn4 P6 O24",
"formula_reduced": "LiMn2(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -276.64905472000004,
"energy_per_atom": -7.684695964444446,
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"updated_at": "2021-11-28T01:35:41.780000Z",
"spacegroup": 9
},
{
"id": "mp-1177593",
"created_at": "2022-09-04T14:42:15.195018Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.091627 0.000000 0.000000\n0.000000 10.459433 0.000000\n0.000000 0.008759 14.292422\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.750261 0.998366 0.667085 Li\n0.249871 0.999170 0.999940 Li\n0.750129 0.999170 0.999940 Li\n0.250289 0.999244 0.333274 Li\n0.749711 0.999244 0.333274 Li\n0.249739 0.998366 0.667085 Li\n0.249944 0.501203 0.500590 Li\n0.750056 0.501203 0.500590 Li\n0.250231 0.501227 0.166852 Li\n0.749769 0.501227 0.166852 Li\n0.249212 0.500906 0.833080 Li\n0.750788 0.500906 0.833080 Li\n0.000000 0.218697 0.159782 Mn\n0.000000 0.218908 0.493232 Mn\n0.500000 0.281267 0.659908 Mn\n0.500000 0.280558 0.992560 Mn\n0.000000 0.218526 0.825398 Fe\n0.500000 0.281100 0.325790 Fe\n0.000000 0.719817 0.007975 Fe\n0.000000 0.719561 0.341818 Fe\n0.000000 0.722650 0.674341 Co\n0.500000 0.778153 0.840112 Co\n0.500000 0.780687 0.506540 Co\n0.500000 0.781703 0.173185 Co\n0.500000 0.091220 0.806490 P\n0.500000 0.091740 0.139372 P\n0.500000 0.091946 0.471479 P\n0.000000 0.407949 0.306390 P\n0.000000 0.408670 0.639435 P\n0.000000 0.407175 0.971003 P\n0.500000 0.595195 0.360679 P\n0.500000 0.596300 0.027562 P\n0.500000 0.596743 0.694181 P\n0.000000 0.904867 0.860256 P\n0.000000 0.903627 0.194296 P\n0.000000 0.903169 0.527961 P\n0.000000 0.040563 0.236986 O\n0.000000 0.040122 0.570255 O\n0.000000 0.042621 0.901869 O\n0.500000 0.095259 0.578929 O\n0.500000 0.094119 0.913816 O\n0.500000 0.096151 0.246880 O\n0.298297 0.162023 0.094362 O\n0.701703 0.162023 0.094362 O\n0.298700 0.162620 0.426373 O\n0.701300 0.162620 0.426373 O\n0.297191 0.163110 0.762678 O\n0.702809 0.163110 0.762678 O\n0.798429 0.338110 0.594411 O\n0.201571 0.338110 0.594411 O\n0.796822 0.336568 0.262686 O\n0.203178 0.336568 0.262686 O\n0.798362 0.336480 0.926263 O\n0.201638 0.336480 0.926263 O\n0.000000 0.405954 0.413556 O\n0.000000 0.404313 0.078624 O\n0.000000 0.403680 0.747075 O\n0.500000 0.457651 0.402158 O\n0.500000 0.459033 0.069367 O\n0.500000 0.459546 0.736558 O\n0.000000 0.544591 0.263756 O\n0.000000 0.544990 0.930559 O\n0.000000 0.546743 0.599313 O\n0.500000 0.598183 0.253204 O\n0.500000 0.598443 0.919905 O\n0.500000 0.598171 0.586590 O\n0.297872 0.667196 0.072132 O\n0.297969 0.666246 0.405692 O\n0.296677 0.667621 0.738358 O\n0.703323 0.667621 0.738358 O\n0.702128 0.667196 0.072132 O\n0.702031 0.666246 0.405692 O\n0.795902 0.834728 0.904256 O\n0.204098 0.834728 0.904256 O\n0.795934 0.832942 0.238174 O\n0.796532 0.831701 0.571929 O\n0.204066 0.832942 0.238174 O\n0.203468 0.831701 0.571929 O\n0.000000 0.902160 0.752579 O\n0.000000 0.903315 0.420372 O\n0.000000 0.903829 0.086671 O\n0.500000 0.954332 0.764562 O\n0.500000 0.953714 0.098898 O\n0.500000 0.953370 0.431509 O\n",
"nsites": 84,
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"elements": [
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"Mn",
"Fe",
"Co",
"P",
"O"
],
"chemical_system": "Co-Fe-Li-Mn-O-P",
"density": 3.467925048624598,
"density_atomic": 0.09224270074797024,
"volume": 910.6411598843866,
"volume_molar": 6.528582436516003,
"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
"formula_reduced": "Li3MnFeCo(PO4)3",
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"energy": -633.8433207100001,
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"updated_at": "2021-11-28T01:35:41.930000Z",
"spacegroup": 6
},
{
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