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{
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"results": [
{
"id": "mp-753396",
"created_at": "2022-09-04T14:39:28.583796Z",
"structure_string": "Li8 Ni4 P8 O28\n1.0\n2.935757 6.522110 -0.206468\n-7.277302 6.808990 -0.668738\n-0.697581 -3.454394 8.034718\nLi Ni P O\n8 4 8 28\ndirect\n0.206583 0.112733 0.008237 Li\n0.706410 0.612689 0.008165 Li\n0.793665 0.887279 0.991795 Li\n0.293490 0.387224 0.991757 Li\n0.478057 0.162265 0.755146 Li\n0.977870 0.662181 0.755118 Li\n0.522189 0.837808 0.244901 Li\n0.022039 0.337766 0.244928 Li\n0.652302 0.505469 0.332823 Ni\n0.847650 0.994536 0.667127 Ni\n0.152235 0.005363 0.332921 Ni\n0.347523 0.494580 0.667083 Ni\n0.443695 0.205305 0.396517 P\n0.943748 0.705224 0.396546 P\n0.556293 0.794773 0.603454 P\n0.056221 0.294709 0.603482 P\n0.652335 0.185388 0.142985 P\n0.152278 0.685347 0.142963 P\n0.347770 0.814627 0.857056 P\n0.847658 0.314602 0.857030 P\n0.843568 0.864217 0.442568 O\n0.343453 0.364255 0.442490 O\n0.156450 0.135806 0.557431 O\n0.656450 0.635811 0.557433 O\n0.567387 0.126985 0.547490 O\n0.067056 0.626748 0.547380 O\n0.433017 0.873236 0.452610 O\n0.932503 0.373150 0.452484 O\n0.269518 0.130789 0.257057 O\n0.769500 0.630807 0.256999 O\n0.730531 0.869211 0.742984 O\n0.230417 0.369183 0.742902 O\n0.149068 0.937749 0.838953 O\n0.648976 0.437696 0.838904 O\n0.850951 0.062223 0.161111 O\n0.350932 0.562276 0.161016 O\n0.457203 0.155861 0.987829 O\n0.957137 0.655837 0.987824 O\n0.542881 0.844178 0.012206 O\n0.042784 0.344150 0.012169 O\n0.608986 0.198915 0.314747 O\n0.109077 0.698912 0.314895 O\n0.391041 0.801124 0.685216 O\n0.891013 0.301046 0.685225 O\n0.818853 0.167877 0.853554 O\n0.318907 0.667931 0.853566 O\n0.181069 0.832087 0.146444 O\n0.681257 0.332075 0.146477 O\n",
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"elements": [
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"Ni",
"P",
"O"
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"density_atomic": 0.09021627822037492,
"volume": 532.0547571553382,
"volume_molar": 6.67522633253555,
"formula_full": "Li8 Ni4 P8 O28",
"formula_reduced": "Li2NiP2O7",
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"updated_at": "2021-11-28T01:34:37.328000Z",
"spacegroup": 2
},
{
"id": "mp-867992",
"created_at": "2022-09-04T14:40:13.610391Z",
"structure_string": "Mn4 Co12 O32\n1.0\n8.044140 0.000000 0.000000\n0.000000 8.044140 0.000000\n0.000000 0.000000 8.044140\nMn Co O\n4 12 32\ndirect\n0.125000 0.875000 0.375000 Mn\n0.375000 0.125000 0.875000 Mn\n0.625000 0.625000 0.625000 Mn\n0.875000 0.375000 0.125000 Mn\n0.122359 0.127641 0.625000 Co\n0.125000 0.377641 0.872359 Co\n0.127641 0.625000 0.122359 Co\n0.372359 0.375000 0.622359 Co\n0.375000 0.622359 0.372359 Co\n0.377641 0.872359 0.125000 Co\n0.622359 0.372359 0.375000 Co\n0.625000 0.122359 0.127641 Co\n0.627641 0.875000 0.877641 Co\n0.872359 0.125000 0.377641 Co\n0.875000 0.877641 0.627641 Co\n0.877641 0.627641 0.875000 Co\n0.106687 0.116139 0.391951 O\n0.108049 0.893313 0.616139 O\n0.112258 0.612258 0.887742 O\n0.133861 0.143313 0.858049 O\n0.116139 0.391951 0.106687 O\n0.137742 0.362258 0.637742 O\n0.141951 0.633861 0.356687 O\n0.143313 0.858049 0.133861 O\n0.356687 0.141951 0.633861 O\n0.358049 0.366139 0.856687 O\n0.362258 0.637742 0.137742 O\n0.383861 0.608049 0.606687 O\n0.366139 0.856687 0.358049 O\n0.387742 0.387742 0.387742 O\n0.391951 0.106687 0.116139 O\n0.393313 0.883861 0.891951 O\n0.606687 0.383861 0.608049 O\n0.608049 0.606687 0.383861 O\n0.612258 0.887742 0.112258 O\n0.633861 0.356687 0.141951 O\n0.616139 0.108049 0.893313 O\n0.637742 0.137742 0.362258 O\n0.641951 0.866139 0.643313 O\n0.643313 0.641951 0.866139 O\n0.856687 0.358049 0.366139 O\n0.858049 0.133861 0.143313 O\n0.862258 0.862258 0.862258 O\n0.883861 0.891951 0.393313 O\n0.866139 0.643313 0.641951 O\n0.887742 0.112258 0.612258 O\n0.891951 0.393313 0.883861 O\n0.893313 0.616139 0.108049 O\n",
"nsites": 48,
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"elements": [
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Mn-O",
"density": 4.590397577997043,
"density_atomic": 0.09221517102661257,
"volume": 520.5217261501101,
"volume_molar": 6.530531465654449,
"formula_full": "Mn4 Co12 O32",
"formula_reduced": "MnCo3O8",
"formula_anonymous": "AB3C8",
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"spacegroup": 212
},
{
"id": "mp-532329",
"created_at": "2022-09-04T14:47:39.978103Z",
"structure_string": "Fe12 Cu8 S40\n1.0\n5.552284 0.000000 0.000000\n0.007416 5.565151 0.000000\n0.062869 0.093690 27.848154\nFe Cu S\n12 8 40\ndirect\n0.998563 0.990800 0.198994 Fe\n0.997792 0.009235 0.399991 Fe\n0.500038 0.999343 0.700948 Fe\n0.002492 0.994674 0.799330 Fe\n0.002585 0.494834 0.100167 Fe\n0.503911 0.497665 0.001629 Fe\n0.997624 0.507711 0.499194 Fe\n0.002754 0.494091 0.700716 Fe\n0.495318 0.993635 0.099957 Fe\n0.498388 0.999956 0.299471 Fe\n0.500221 0.001894 0.498746 Fe\n0.506383 0.004456 0.901137 Fe\n0.001614 0.007145 0.001810 Cu\n0.497781 0.494675 0.198343 Cu\n0.500357 0.500585 0.599822 Cu\n0.998535 0.499994 0.299405 Cu\n0.499602 0.503340 0.400626 Cu\n0.498169 0.501814 0.799820 Cu\n0.997844 0.506992 0.899979 Cu\n0.000264 0.000188 0.599842 Cu\n0.120366 0.118250 0.080888 S\n0.382674 0.090257 0.175864 S\n0.117993 0.093162 0.274927 S\n0.124789 0.120434 0.681065 S\n0.375604 0.097102 0.375317 S\n0.113477 0.117964 0.476423 S\n0.400562 0.101345 0.575172 S\n0.385143 0.092938 0.776566 S\n0.405228 0.118566 0.976771 S\n0.119963 0.094637 0.876021 S\n0.614346 0.380870 0.077956 S\n0.905464 0.378947 0.175970 S\n0.895397 0.380550 0.379451 S\n0.598501 0.378487 0.279589 S\n0.902391 0.400146 0.575151 S\n0.616456 0.383958 0.480478 S\n0.910451 0.382217 0.776969 S\n0.624478 0.377925 0.681872 S\n0.601073 0.378144 0.880208 S\n0.878629 0.405125 0.980354 S\n0.377704 0.616412 0.119530 S\n0.398190 0.621141 0.319392 S\n0.115729 0.593329 0.024625 S\n0.375785 0.623377 0.517950 S\n0.099680 0.618976 0.219462 S\n0.383613 0.617573 0.719150 S\n0.089687 0.620449 0.422781 S\n0.097938 0.600502 0.624524 S\n0.408169 0.617545 0.924990 S\n0.104549 0.622824 0.820471 S\n0.882131 0.881115 0.122713 S\n0.594528 0.878174 0.024884 S\n0.620953 0.902417 0.223672 S\n0.878879 0.906834 0.324035 S\n0.875434 0.880936 0.518595 S\n0.886945 0.883510 0.723251 S\n0.599639 0.899836 0.624493 S\n0.614168 0.909972 0.423045 S\n0.880671 0.905535 0.921382 S\n0.622385 0.905490 0.824116 S\n",
"nsites": 60,
"nelements": 3,
"elements": [
"Fe",
"Cu",
"S"
],
"chemical_system": "Cu-Fe-S",
"density": 4.749356091702787,
"density_atomic": 0.06972784025767657,
"volume": 860.4884330028334,
"volume_molar": 8.636637443158154,
"formula_full": "Fe12 Cu8 S40",
"formula_reduced": "Fe3(CuS5)2",
"formula_anonymous": "A2B3C10",
"energy": -338.16023525,
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"updated_at": "2021-11-28T01:38:11.261000Z",
"spacegroup": 1
},
{
"id": "mp-32022",
"created_at": "2022-09-04T14:45:36.783940Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n8.039631 0.000000 0.000000\n0.000000 5.139529 0.000000\n0.000000 4.679496 13.264952\nLi Mn P O\n4 4 8 28\ndirect\n0.785696 0.035047 0.736810 Li\n0.285696 0.964953 0.763190 Li\n0.714304 0.035047 0.236810 Li\n0.214304 0.964953 0.263190 Li\n0.352372 0.339786 0.380513 Mn\n0.647628 0.660214 0.619487 Mn\n0.147628 0.339786 0.880513 Mn\n0.852372 0.660214 0.119487 Mn\n0.705151 0.315811 0.480584 P\n0.032736 0.579292 0.675789 P\n0.532736 0.420708 0.824211 P\n0.294849 0.684189 0.519416 P\n0.967264 0.420708 0.324211 P\n0.467264 0.579292 0.175789 P\n0.794849 0.315811 0.980584 P\n0.205151 0.684189 0.019416 P\n0.408715 0.729599 0.600764 O\n0.536094 0.187774 0.781051 O\n0.142027 0.528729 0.338668 O\n0.591285 0.270401 0.399236 O\n0.293766 0.916079 0.418935 O\n0.463906 0.812226 0.218949 O\n0.134387 0.326305 0.741578 O\n0.829202 0.602037 0.991246 O\n0.109109 0.674397 0.563425 O\n0.329202 0.397963 0.508754 O\n0.634387 0.673695 0.758422 O\n0.670798 0.602037 0.491246 O\n0.206234 0.916079 0.918935 O\n0.908715 0.270401 0.899236 O\n0.365613 0.326305 0.241578 O\n0.170798 0.397963 0.008754 O\n0.890891 0.325603 0.436575 O\n0.642027 0.471271 0.161332 O\n0.793766 0.083921 0.081065 O\n0.390891 0.674397 0.063425 O\n0.609109 0.325603 0.936575 O\n0.865613 0.673695 0.258422 O\n0.963906 0.187774 0.281051 O\n0.857973 0.471271 0.661332 O\n0.357973 0.528729 0.838668 O\n0.036094 0.812226 0.718949 O\n0.706234 0.083921 0.581065 O\n0.091285 0.729599 0.100764 O\n",
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"density": 2.857781146727465,
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"volume": 548.1067113219434,
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"formula_full": "Li4 Mn4 P8 O28",
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"spacegroup": 14
},
{
"id": "mp-1522467",
"created_at": "2022-09-04T14:45:14.409804Z",
"structure_string": "Ba8 Y4 Nb4 O24\n1.0\n8.549123 0.000000 0.000000\n0.000000 8.549123 0.000000\n0.000000 0.000000 8.549123\nBa Y Nb O\n8 4 4 24\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.250000 0.250000 0.250000 Y\n0.250000 0.750000 0.750000 Y\n0.750000 0.250000 0.750000 Y\n0.750000 0.750000 0.250000 Y\n0.750000 0.750000 0.750000 Nb\n0.750000 0.250000 0.250000 Nb\n0.250000 0.750000 0.250000 Nb\n0.250000 0.250000 0.750000 Nb\n0.232908 0.268783 0.514046 O\n0.232908 0.731217 0.485954 O\n0.767092 0.268783 0.485954 O\n0.767092 0.731217 0.514046 O\n0.268783 0.514046 0.232908 O\n0.731217 0.485954 0.232908 O\n0.268783 0.485954 0.767092 O\n0.731217 0.514046 0.767092 O\n0.514046 0.232908 0.268783 O\n0.485954 0.232908 0.731217 O\n0.485954 0.767092 0.268783 O\n0.514046 0.767092 0.731217 O\n0.267092 0.231217 0.985954 O\n0.267092 0.768783 0.014046 O\n0.732908 0.231217 0.014046 O\n0.732908 0.768783 0.985954 O\n0.231217 0.985954 0.267092 O\n0.768783 0.014046 0.267092 O\n0.231217 0.014046 0.732908 O\n0.768783 0.985954 0.732908 O\n0.985954 0.267092 0.231217 O\n0.014046 0.267092 0.768783 O\n0.014046 0.732908 0.231217 O\n0.985954 0.732908 0.768783 O\n",
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],
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"density": 5.87282823181425,
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"volume": 624.8340620499843,
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"formula_full": "Ba8 Y4 Nb4 O24",
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"energy": -338.16861774000006,
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"updated_at": "2021-11-28T01:36:53.541000Z",
"spacegroup": 201
},
{
"id": "mp-758697",
"created_at": "2022-09-04T14:39:26.286770Z",
"structure_string": "Li4 Mn4 P8 O28\n1.0\n8.198447 0.000000 0.000000\n0.000000 6.978443 0.000000\n0.000000 3.217563 8.648155\nLi Mn P O\n4 4 8 28\ndirect\n0.942429 0.299452 0.834003 Li\n0.442429 0.700548 0.665997 Li\n0.557571 0.299452 0.334003 Li\n0.057571 0.700548 0.165997 Li\n0.569915 0.246345 0.870004 Mn\n0.069915 0.753655 0.629996 Mn\n0.930085 0.246345 0.370004 Mn\n0.430085 0.753655 0.129996 Mn\n0.737208 0.540256 0.529234 P\n0.237208 0.459744 0.970766 P\n0.738094 0.930511 0.247239 P\n0.238094 0.069489 0.252761 P\n0.761906 0.930511 0.747239 P\n0.261906 0.069489 0.752761 P\n0.762792 0.540256 0.029234 P\n0.262792 0.459744 0.470766 P\n0.599020 0.485366 0.645583 O\n0.900751 0.574423 0.598761 O\n0.743867 0.377169 0.952126 O\n0.243867 0.622831 0.547874 O\n0.400751 0.425577 0.901239 O\n0.676987 0.747009 0.399820 O\n0.099020 0.514634 0.854417 O\n0.246360 0.882864 0.198077 O\n0.891610 0.881023 0.183139 O\n0.588527 0.960917 0.135784 O\n0.823013 0.747009 0.899820 O\n0.088527 0.039083 0.364216 O\n0.253640 0.882864 0.698077 O\n0.608390 0.881023 0.683139 O\n0.391610 0.118977 0.316861 O\n0.746360 0.117136 0.301923 O\n0.911473 0.960917 0.635784 O\n0.176987 0.252991 0.100180 O\n0.411473 0.039083 0.864216 O\n0.108390 0.118977 0.816861 O\n0.753640 0.117136 0.801923 O\n0.900980 0.485366 0.145583 O\n0.323013 0.252991 0.600180 O\n0.599249 0.574423 0.098761 O\n0.756133 0.377169 0.452126 O\n0.256133 0.622831 0.047874 O\n0.099249 0.425577 0.401239 O\n0.400980 0.514634 0.354417 O\n",
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"formula_full": "Li4 Mn4 P8 O28",
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},
{
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}