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{
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"results": [
{
"id": "mp-769606",
"created_at": "2022-09-04T14:39:35.532699Z",
"structure_string": "Li1 Zn4 Fe13 O24\n1.0\n3.028937 5.248086 0.000000\n-3.028937 5.248086 0.000000\n0.000000 0.076839 14.814122\nLi Zn Fe O\n1 4 13 24\ndirect\n0.000733 0.000733 0.249974 Li\n0.668173 0.668173 0.958789 Zn\n0.833932 0.833932 0.792141 Zn\n0.163749 0.163749 0.456401 Zn\n0.999625 0.999625 0.624224 Zn\n0.001322 0.001322 0.004296 Fe\n0.333219 0.834361 0.791831 Fe\n0.330657 0.330657 0.912488 Fe\n0.338216 0.338216 0.666626 Fe\n0.161904 0.671499 0.457726 Fe\n0.834361 0.333219 0.791831 Fe\n0.004915 0.498239 0.126959 Fe\n0.671499 0.161904 0.457726 Fe\n0.660849 0.660849 0.582952 Fe\n0.497924 0.497924 0.126514 Fe\n0.333739 0.333739 0.287646 Fe\n0.669437 0.669437 0.333915 Fe\n0.498239 0.004915 0.126959 Fe\n0.681646 0.168999 0.712948 O\n0.498866 0.984890 0.872109 O\n0.661752 0.661752 0.715803 O\n0.506870 0.506870 0.870107 O\n0.336025 0.336025 0.534516 O\n0.162255 0.162255 0.714705 O\n0.005726 0.005726 0.871821 O\n0.019220 0.497712 0.373569 O\n0.168999 0.681646 0.712948 O\n0.182647 0.635478 0.202147 O\n0.827941 0.320560 0.538416 O\n0.984890 0.498866 0.872109 O\n0.320560 0.827941 0.538416 O\n0.183548 0.183548 0.203383 O\n0.834871 0.834871 0.536537 O\n0.993201 0.993201 0.388582 O\n0.667255 0.667255 0.200971 O\n0.490752 0.490752 0.376014 O\n0.826939 0.826939 0.047937 O\n0.348596 0.828236 0.048452 O\n0.497712 0.019220 0.373569 O\n0.828236 0.348596 0.048452 O\n0.635478 0.182647 0.202147 O\n0.333522 0.333522 0.045339 O\n",
"nsites": 42,
"nelements": 4,
"elements": [
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"Zn",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Zn",
"density": 4.860419648264005,
"density_atomic": 0.08917686367554431,
"volume": 470.97417725757043,
"volume_molar": 6.753030451834,
"formula_full": "Li1 Zn4 Fe13 O24",
"formula_reduced": "LiZn4Fe13O24",
"formula_anonymous": "AB4C13D24",
"energy": -306.00794492999995,
"energy_per_atom": -7.285903450714285,
"energy_above_hull": null,
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"energy_uncorrected": -260.19194493,
"band_gap": 1.161,
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"is_magnetic": true,
"total_magnetization": 65.1117784,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:44.411000Z",
"spacegroup": 8
},
{
"id": "mp-1221908",
"created_at": "2022-09-04T14:39:35.535171Z",
"structure_string": "Mn3 Cr3 Si7 Ni16\n1.0\n6.790168 -3.923011 0.000000\n6.790168 3.923011 0.000000\n4.523653 0.000000 6.405698\nMn Cr Si Ni\n3 3 7 16\ndirect\n0.196482 0.803031 0.196482 Mn\n0.803031 0.196482 0.196482 Mn\n0.196482 0.196482 0.803031 Mn\n0.803220 0.194850 0.803220 Cr\n0.194850 0.803220 0.803220 Cr\n0.803220 0.803220 0.194850 Cr\n0.500528 0.500528 0.500528 Si\n0.000535 0.502576 0.000535 Si\n0.502576 0.000535 0.000535 Si\n0.000535 0.000535 0.502576 Si\n0.500510 0.996606 0.500510 Si\n0.996606 0.500510 0.500510 Si\n0.500510 0.500510 0.996606 Si\n0.164798 0.164798 0.164798 Ni\n0.166792 0.166792 0.502792 Ni\n0.502792 0.166792 0.166792 Ni\n0.166792 0.502792 0.166792 Ni\n0.832977 0.832977 0.832977 Ni\n0.835851 0.835851 0.495280 Ni\n0.495280 0.835851 0.835851 Ni\n0.835851 0.495280 0.835851 Ni\n0.382616 0.382616 0.382616 Ni\n0.382032 0.382032 0.853213 Ni\n0.853213 0.382032 0.382032 Ni\n0.382032 0.853213 0.382032 Ni\n0.617902 0.617902 0.617902 Ni\n0.617270 0.617270 0.147446 Ni\n0.147446 0.617270 0.617270 Ni\n0.617270 0.147446 0.617270 Ni\n",
"nsites": 29,
"nelements": 4,
"elements": [
"Mn",
"Cr",
"Si",
"Ni"
],
"chemical_system": "Cr-Mn-Ni-Si",
"density": 7.086987953424091,
"density_atomic": 0.08497701999204135,
"volume": 341.2687336260561,
"volume_molar": 7.086787416838121,
"formula_full": "Mn3 Cr3 Si7 Ni16",
"formula_reduced": "Mn3Cr3Si7Ni16",
"formula_anonymous": "A3B3C7D16",
"energy": -197.5331287,
"energy_per_atom": -6.811487196551724,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -198.0301287,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 20.6874623,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:29.632000Z",
"spacegroup": 160
},
{
"id": "mp-1217837",
"created_at": "2022-09-04T14:39:34.186053Z",
"structure_string": "Sr1 V4 O10\n1.0\n-5.874776 -1.912268 -0.267778\n-5.884279 1.872615 -0.261750\n-0.110777 0.018254 -9.145690\nSr V O\n1 4 10\ndirect\n0.585948 0.586316 0.021386 Sr\n0.230534 0.232490 0.330144 V\n0.768792 0.766195 0.667722 V\n0.931062 0.935023 0.342003 V\n0.069158 0.067449 0.659426 V\n0.088791 0.090779 0.409896 O\n0.911427 0.911724 0.592823 O\n0.970381 0.975100 0.160628 O\n0.049950 0.047380 0.845744 O\n0.210478 0.212111 0.151440 O\n0.771996 0.767323 0.846968 O\n0.392957 0.396456 0.362520 O\n0.605118 0.603865 0.631632 O\n0.759694 0.762091 0.362480 O\n0.240235 0.238820 0.626399 O\n",
"nsites": 15,
"nelements": 3,
"elements": [
"Sr",
"V",
"O"
],
"chemical_system": "O-Sr-V",
"density": 3.6847820855999798,
"density_atomic": 0.07374144755110305,
"volume": 203.41341942880837,
"volume_molar": 8.166561628488019,
"formula_full": "Sr1 V4 O10",
"formula_reduced": "SrV4O10",
"formula_anonymous": "AB4C10",
"energy": -126.17005108000002,
"energy_per_atom": -8.411336738666668,
"energy_above_hull": null,
"is_stable": null,
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"formation_energy": null,
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"energy_uncorrected": -112.50005108,
"band_gap": 1.2389,
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"is_magnetic": true,
"total_magnetization": 2.0030655,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:38.847000Z",
"spacegroup": 8
},
{
"id": "mp-1175307",
"created_at": "2022-09-04T14:39:35.574832Z",
"structure_string": "Li7 Mn4 Co1 O12\n1.0\n2.877399 0.000000 0.000000\n0.000000 5.883453 0.000000\n0.000000 2.883581 12.993640\nLi Mn Co O\n7 4 1 12\ndirect\n0.500000 0.829048 0.821189 Li\n0.500000 0.495706 0.520058 Li\n0.500000 0.171467 0.160188 Li\n0.000000 0.159682 0.663715 Li\n0.000000 0.826049 0.344792 Li\n0.000000 0.503180 0.984406 Li\n0.000000 0.673407 0.667076 Li\n0.000000 0.009544 0.991574 Mn\n0.500000 0.987809 0.514347 Mn\n0.000000 0.329186 0.341619 Mn\n0.500000 0.665666 0.165442 Mn\n0.500000 0.361959 0.805819 Co\n0.500000 0.785279 0.995035 O\n0.500000 0.409338 0.669990 O\n0.500000 0.096638 0.347204 O\n0.000000 0.096451 0.847121 O\n0.000000 0.776142 0.501314 O\n0.000000 0.438756 0.165783 O\n0.500000 0.920902 0.653133 O\n0.500000 0.558701 0.337416 O\n0.500000 0.219511 0.005819 O\n0.000000 0.217155 0.506682 O\n0.000000 0.898544 0.158490 O\n0.000000 0.569880 0.831788 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 3.919900901401953,
"density_atomic": 0.1091058494418829,
"volume": 219.9698744179982,
"volume_molar": 5.519539777936284,
"formula_full": "Li7 Mn4 Co1 O12",
"formula_reduced": "Li7Mn4CoO12",
"formula_anonymous": "AB4C7D12",
"energy": -165.15410905,
"energy_per_atom": -6.881421210416666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -148.60010905,
"band_gap": 0.4323000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 17.9994552,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:26.761000Z",
"spacegroup": 6
},
{
"id": "mp-1176255",
"created_at": "2022-09-04T14:39:35.555160Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n4.919797 -0.168791 1.414448\n2.323948 7.412551 -0.618315\n-0.352105 -0.188075 7.782647\nLi Mn Co O\n9 2 5 16\ndirect\n0.999072 0.115129 0.373334 Li\n0.000928 0.626666 0.884871 Li\n0.514702 0.990275 0.490275 Li\n0.485298 0.509725 0.009725 Li\n0.999072 0.873334 0.615129 Li\n0.000928 0.384871 0.126666 Li\n0.500000 0.750000 0.750000 Li\n0.500000 0.250000 0.250000 Li\n0.000000 0.750000 0.250000 Li\n0.000000 0.994820 0.005180 Mn\n0.000000 0.505180 0.494820 Mn\n0.500000 0.870553 0.129447 Co\n0.500000 0.374915 0.625085 Co\n0.000000 0.250000 0.750000 Co\n0.500000 0.629447 0.370553 Co\n0.500000 0.125085 0.874915 Co\n0.765924 0.004971 0.233446 O\n0.765824 0.489637 0.734969 O\n0.278528 0.865879 0.365879 O\n0.265406 0.364880 0.864880 O\n0.765924 0.733446 0.504971 O\n0.765824 0.234969 0.989637 O\n0.248078 0.607875 0.604463 O\n0.248078 0.104463 0.107875 O\n0.234176 0.265031 0.510363 O\n0.234076 0.766554 0.995029 O\n0.734594 0.135120 0.635120 O\n0.721472 0.634121 0.134121 O\n0.234176 0.010363 0.765031 O\n0.234076 0.495029 0.266554 O\n0.751922 0.892125 0.895537 O\n0.751922 0.395537 0.392125 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.1493913943516,
"density_atomic": 0.11059770255377127,
"volume": 289.33693251396414,
"volume_molar": 5.445086670830352,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -209.21832124,
"energy_per_atom": -6.53807253875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -186.70032124,
"band_gap": 1.4864000000000002,
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"is_magnetic": true,
"total_magnetization": 5.999995,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:28.621000Z",
"spacegroup": 12
},
{
"id": "mp-1095815",
"created_at": "2022-09-04T14:39:35.595924Z",
"structure_string": "Ti2 Mo1 W1\n1.0\n-4.468235 5.580561 7.746180\n4.468235 -5.580561 7.746180\n4.468235 5.580561 -7.746180\nTi Mo W\n2 1 1\ndirect\n0.000000 0.247939 0.247939 Ti\n0.000000 0.752061 0.752061 Ti\n0.000000 0.000000 0.000000 Mo\n0.000000 0.500000 0.500000 W\n",
"nsites": 4,
"nelements": 3,
"elements": [
"Ti",
"Mo",
"W"
],
"chemical_system": "Mo-Ti-W",
"density": 0.807074803191562,
"density_atomic": 0.005177243000632206,
"volume": 772.6119866329532,
"volume_molar": 116.31945340917207,
"formula_full": "Ti2 Mo1 W1",
"formula_reduced": "Ti2MoW",
"formula_anonymous": "ABC2",
"energy": -22.71087815,
"energy_per_atom": -5.6777195375,
"energy_above_hull": null,
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"energy_uncorrected": -22.71087815,
"band_gap": 0.0580000000000002,
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"total_magnetization": 0.017529,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.134000Z",
"spacegroup": 71
},
{
"id": "mp-1022326",
"created_at": "2022-09-04T14:39:35.703448Z",
"structure_string": "Hf2 Mg12 Zr2\n1.0\n5.056093 0.000000 0.000000\n0.000000 6.385466 0.000000\n0.000000 0.000000 11.216691\nHf Mg Zr\n2 12 2\ndirect\n0.500000 0.500000 0.175015 Hf\n0.500000 0.000000 0.675015 Hf\n0.000000 0.744679 0.082169 Mg\n0.000000 0.255321 0.082169 Mg\n0.000000 0.000000 0.335322 Mg\n0.500000 0.254924 0.418165 Mg\n0.500000 0.745076 0.418165 Mg\n0.500000 0.000000 0.164650 Mg\n0.000000 0.244679 0.582169 Mg\n0.000000 0.755321 0.582169 Mg\n0.000000 0.500000 0.835322 Mg\n0.500000 0.754924 0.918165 Mg\n0.500000 0.245076 0.918165 Mg\n0.500000 0.500000 0.664650 Mg\n0.000000 0.500000 0.324346 Zr\n0.000000 0.000000 0.824346 Zr\n",
"nsites": 16,
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"elements": [
"Hf",
"Mg",
"Zr"
],
"chemical_system": "Hf-Mg-Zr",
"density": 3.8108662156110675,
"density_atomic": 0.044182224314862906,
"volume": 362.1365888230665,
"volume_molar": 13.630234451492184,
"formula_full": "Hf2 Mg12 Zr2",
"formula_reduced": "HfMg6Zr",
"formula_anonymous": "ABC6",
"energy": -54.49671424,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:36.683000Z",
"spacegroup": 38
},
{
"id": "mp-1175955",
"created_at": "2022-09-04T14:39:35.710255Z",
"structure_string": "Li9 Mn2 Co5 O16\n1.0\n-5.884025 0.000000 0.000000\n2.706996 5.873735 0.000000\n-0.032807 -0.133722 -8.088610\nLi Mn Co O\n9 2 5 16\ndirect\n0.235743 0.495543 0.010128 Li\n0.868986 0.252273 0.748933 Li\n0.620571 0.747742 0.254370 Li\n0.999898 0.007369 0.489322 Li\n0.380220 0.250371 0.744250 Li\n0.757862 0.491009 0.010996 Li\n0.127381 0.745715 0.252275 Li\n0.505563 0.007911 0.490559 Li\n0.874832 0.252415 0.252190 Li\n0.002973 0.006165 0.005020 Mn\n0.629462 0.751284 0.749196 Mn\n0.237119 0.490865 0.493903 Co\n0.509871 0.007859 0.004832 Co\n0.126304 0.748526 0.747325 Co\n0.745810 0.492876 0.496638 Co\n0.371668 0.249844 0.249796 Co\n0.885926 0.236977 0.996332 O\n0.509034 0.989077 0.766030 O\n0.258626 0.492827 0.263003 O\n0.632091 0.739671 0.514025 O\n0.981786 0.973735 0.756909 O\n0.353042 0.226680 0.005288 O\n0.714946 0.478073 0.264198 O\n0.138819 0.741310 0.514799 O\n0.651030 0.774077 0.993209 O\n0.281333 0.531337 0.744262 O\n0.021417 0.011135 0.235223 O\n0.355997 0.255681 0.486741 O\n0.742760 0.511746 0.742180 O\n0.118500 0.760016 0.983154 O\n0.490528 0.010643 0.230271 O\n0.869898 0.269245 0.504645 O\n",
"nsites": 32,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.294627695817412,
"density_atomic": 0.11446882478422449,
"volume": 279.5520969165229,
"volume_molar": 5.260943991826446,
"formula_full": "Li9 Mn2 Co5 O16",
"formula_reduced": "Li9Mn2Co5O16",
"formula_anonymous": "A2B5C9D16",
"energy": -208.83887436,
"energy_per_atom": -6.52621482375,
"energy_above_hull": null,
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"energy_uncorrected": -186.32087436,
"band_gap": 0.6673999999999998,
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"updated_at": "2021-11-28T01:34:30.436000Z",
"spacegroup": 1
},
{
"id": "mp-776755",
"created_at": "2022-09-04T14:39:36.032046Z",
"structure_string": "Mn10 Se16 O48\n1.0\n8.138689 0.000000 0.000000\n3.228577 9.957825 0.000000\n1.713734 1.693368 14.083814\nMn Se O\n10 16 48\ndirect\n0.748339 0.004001 0.748366 Mn\n0.751385 0.494920 0.745151 Mn\n0.442193 0.775761 0.780609 Mn\n0.099454 0.645903 0.784131 Mn\n0.557807 0.224239 0.219391 Mn\n0.251661 0.995999 0.251634 Mn\n0.248615 0.505080 0.254849 Mn\n0.900546 0.354097 0.215869 Mn\n0.937520 0.773607 0.279447 Mn\n0.062480 0.226393 0.720553 Mn\n0.415973 0.474746 0.894397 Se\n0.362032 0.055835 0.881352 Se\n0.637968 0.944165 0.118648 Se\n0.584027 0.525254 0.105603 Se\n0.866942 0.209519 0.900263 Se\n0.772517 0.738561 0.909638 Se\n0.227483 0.261439 0.090362 Se\n0.133058 0.790481 0.099737 Se\n0.365537 0.208805 0.400482 Se\n0.279230 0.734276 0.408734 Se\n0.720770 0.265724 0.591266 Se\n0.634463 0.791195 0.599518 Se\n0.891711 0.486947 0.392531 Se\n0.862003 0.055478 0.382712 Se\n0.137997 0.944522 0.617288 Se\n0.108289 0.513053 0.607469 Se\n0.580559 0.416206 0.807422 O\n0.643690 0.668372 0.848662 O\n0.283679 0.139823 0.777003 O\n0.583195 0.038310 0.861150 O\n0.321514 0.649211 0.847430 O\n0.361967 0.888893 0.881130 O\n0.258848 0.419304 0.869006 O\n0.864953 0.824770 0.812044 O\n0.939870 0.109584 0.802114 O\n0.941862 0.342913 0.821504 O\n0.741152 0.580696 0.130994 O\n0.638033 0.111107 0.118870 O\n0.678486 0.350789 0.152570 O\n0.946011 0.602427 0.914046 O\n0.416805 0.961690 0.138850 O\n0.981733 0.848768 0.024590 O\n0.716321 0.860177 0.222997 O\n0.018267 0.151232 0.975410 O\n0.356310 0.331628 0.151338 O\n0.419441 0.583794 0.192578 O\n0.053989 0.397573 0.085954 O\n0.058138 0.657087 0.178496 O\n0.060130 0.890416 0.197886 O\n0.135047 0.175230 0.187956 O\n0.366162 0.823638 0.313443 O\n0.438168 0.108327 0.302342 O\n0.434258 0.343740 0.319685 O\n0.431144 0.590201 0.424886 O\n0.069517 0.424455 0.305370 O\n0.138553 0.666333 0.345184 O\n0.479396 0.849092 0.527111 O\n0.783576 0.152417 0.277437 O\n0.520604 0.150908 0.472889 O\n0.080342 0.044773 0.360961 O\n0.568856 0.409799 0.575114 O\n0.810983 0.654298 0.348953 O\n0.859999 0.892345 0.378899 O\n0.772629 0.404997 0.350887 O\n0.565742 0.656260 0.680315 O\n0.561832 0.891673 0.697658 O\n0.633838 0.176362 0.686557 O\n0.227371 0.595003 0.649113 O\n0.140001 0.107655 0.621101 O\n0.189017 0.345702 0.651047 O\n0.919658 0.955227 0.639039 O\n0.216424 0.847583 0.722563 O\n0.861447 0.333667 0.654816 O\n0.930483 0.575545 0.694630 O\n",
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"formula_full": "Mn10 Se16 O48",
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{
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{
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{
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}