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{
"id": "mp-20520",
"created_at": "2022-09-04T14:46:56.446662Z",
"structure_string": "U6 Te8\n1.0\n-4.641097 4.641097 4.641097\n4.641097 -4.641097 4.641097\n4.641097 4.641097 -4.641097\nU Te\n6 8\ndirect\n0.250000 0.125000 0.875000 U\n0.125000 0.875000 0.250000 U\n0.750000 0.375000 0.625000 U\n0.875000 0.250000 0.125000 U\n0.625000 0.750000 0.375000 U\n0.375000 0.625000 0.750000 U\n0.500000 0.000000 0.655287 Te\n0.000000 0.655287 0.500000 Te\n0.655287 0.500000 0.000000 Te\n0.000000 0.155287 0.500000 Te\n0.844713 0.844713 0.844713 Te\n0.344713 0.344713 0.344713 Te\n0.155287 0.500000 0.000000 Te\n0.500000 0.000000 0.155287 Te\n",
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{
"id": "mp-1214064",
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"structure_string": "Ca8 In16 Rh8\n1.0\n5.713708 0.000000 0.000000\n0.000000 7.950557 0.000000\n0.000000 0.000000 16.095682\nCa In Rh\n8 16 8\ndirect\n0.752812 0.750000 0.896708 Ca\n0.247188 0.250000 0.103292 Ca\n0.252812 0.250000 0.603292 Ca\n0.747188 0.750000 0.396708 Ca\n0.041788 0.750000 0.637876 Ca\n0.958212 0.250000 0.362124 Ca\n0.541788 0.250000 0.862124 Ca\n0.458212 0.750000 0.137876 Ca\n0.542450 0.550413 0.712308 In\n0.457550 0.449587 0.287692 In\n0.042450 0.449587 0.787692 In\n0.457550 0.050413 0.287692 In\n0.957550 0.550413 0.212308 In\n0.542450 0.949587 0.712308 In\n0.957550 0.949587 0.212308 In\n0.042450 0.050413 0.787692 In\n0.747931 0.054818 0.539181 In\n0.252069 0.945182 0.460819 In\n0.247931 0.945182 0.960819 In\n0.252069 0.554818 0.460819 In\n0.752069 0.054818 0.039181 In\n0.747931 0.445182 0.539181 In\n0.752069 0.445182 0.039181 In\n0.247931 0.554818 0.960819 In\n0.272616 0.750000 0.813739 Rh\n0.727384 0.250000 0.186261 Rh\n0.772616 0.250000 0.686261 Rh\n0.227384 0.750000 0.313739 Rh\n0.519313 0.750000 0.571521 Rh\n0.480687 0.250000 0.428479 Rh\n0.019313 0.250000 0.928479 Rh\n0.980687 0.750000 0.071521 Rh\n",
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"volume": 731.1811397974491,
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"formula_full": "Ca8 In16 Rh8",
"formula_reduced": "CaIn2Rh",
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"spacegroup": 62
},
{
"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",
"nsites": 14,
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"elements": [
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],
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"volume": 146.65191713070055,
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"formula_full": "Li2 Mn2 Cr2 O8",
"formula_reduced": "LiMnCrO4",
"formula_anonymous": "ABCD4",
"energy": -112.2089271,
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{
"id": "mp-1030456",
"created_at": "2022-09-04T14:47:01.466049Z",
"structure_string": "Te2 Mo3 W1 Se4 S2\n1.0\n1.672049 -2.896074 0.000000\n1.672049 2.896074 0.000000\n0.000000 0.000000 38.027013\nTe Mo W Se S\n2 3 1 4 2\ndirect\n0.666667 0.333333 0.044015 Te\n0.666667 0.333333 0.143823 Te\n0.333333 0.666667 0.093897 Mo\n0.333333 0.666667 0.469656 Mo\n0.666667 0.333333 0.281799 Mo\n0.666667 0.333333 0.657550 W\n0.333333 0.666667 0.701581 Se\n0.666667 0.333333 0.425812 Se\n0.666667 0.333333 0.513512 Se\n0.333333 0.666667 0.613495 Se\n0.333333 0.666667 0.321685 S\n0.333333 0.666667 0.241923 S\n",
"nsites": 12,
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"elements": [
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],
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"density": 4.9905585530831855,
"density_atomic": 0.032583698766468036,
"volume": 368.28231460171827,
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"formula_full": "Te2 Mo3 W1 Se4 S2",
"formula_reduced": "Te2Mo3W(Se2S)2",
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"updated_at": "2021-11-28T01:37:49.549000Z",
"spacegroup": 156
},
{
"id": "mp-755396",
"created_at": "2022-09-04T14:46:41.793296Z",
"structure_string": "Li16 Mn4 O12\n1.0\n0.000973 5.086102 -0.000078\n-7.677654 -0.001370 -6.785623\n-2.784539 -0.000919 6.199019\nLi Mn O\n16 4 12\ndirect\n0.353153 0.380386 0.303069 Li\n0.853134 0.880386 0.803078 Li\n0.645862 0.380261 0.802237 Li\n0.145853 0.880260 0.302230 Li\n0.158604 0.275710 0.915745 Li\n0.658591 0.775703 0.415771 Li\n0.840934 0.275466 0.415704 Li\n0.340922 0.775472 0.915678 Li\n0.717246 0.205979 0.035929 Li\n0.217257 0.706007 0.535976 Li\n0.281959 0.205648 0.536039 Li\n0.781965 0.705619 0.035994 Li\n0.848809 0.136305 0.669383 Li\n0.348842 0.636282 0.169340 Li\n0.150201 0.136660 0.169549 Li\n0.650227 0.636677 0.669579 Li\n0.850713 0.515907 0.256726 Mn\n0.648177 0.015995 0.255962 Mn\n0.350590 0.015901 0.756661 Mn\n0.148252 0.515979 0.755885 Mn\n0.005984 0.332687 0.191199 O\n0.505963 0.832705 0.691233 O\n0.993422 0.332619 0.691069 O\n0.493416 0.832610 0.191027 O\n0.496804 0.203054 0.785956 O\n0.996823 0.703036 0.285957 O\n0.502400 0.203257 0.286138 O\n0.002409 0.703268 0.786127 O\n0.992928 0.062391 0.891835 O\n0.492972 0.562416 0.391909 O\n0.005952 0.062286 0.391551 O\n0.505953 0.562260 0.891460 O\n",
"nsites": 32,
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"elements": [
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],
"chemical_system": "Li-Mn-O",
"density": 2.5671558987579264,
"density_atomic": 0.09462736159692499,
"volume": 338.1685747121145,
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"formula_full": "Li16 Mn4 O12",
"formula_reduced": "Li4MnO3",
"formula_anonymous": "AB3C4",
"energy": -189.57590586,
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{
"id": "mp-1187307",
"created_at": "2022-09-04T14:46:56.088898Z",
"structure_string": "Tb3 V1\n1.0\n0.000000 3.803924 3.803924\n3.803924 0.000000 3.803924\n3.803924 3.803924 0.000000\nTb V\n3 1\ndirect\n0.250000 0.250000 0.250000 Tb\n0.750000 0.750000 0.750000 Tb\n0.500000 0.500000 0.500000 Tb\n0.000000 0.000000 0.000000 V\n",
"nsites": 4,
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"density": 7.960221362723756,
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"volume": 110.08432655013453,
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"formula_full": "Tb3 V1",
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"energy": -21.65715686,
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"updated_at": "2021-11-28T01:37:49.550000Z",
"spacegroup": 225
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{
"id": "mp-608516",
"created_at": "2022-09-04T14:47:03.970816Z",
"structure_string": "Cs4 Ga4 Cl16\n1.0\n7.332874 0.000000 0.000000\n0.000000 9.675614 0.000000\n0.000000 0.000000 11.967790\nCs Ga Cl\n4 4 16\ndirect\n0.750000 0.667218 0.319581 Cs\n0.750000 0.832782 0.819581 Cs\n0.250000 0.167218 0.180419 Cs\n0.250000 0.332782 0.680419 Cs\n0.750000 0.307400 0.930225 Ga\n0.250000 0.807400 0.569775 Ga\n0.250000 0.692600 0.069775 Ga\n0.750000 0.192600 0.430225 Ga\n0.250000 0.551666 0.214160 Cl\n0.750000 0.051666 0.285840 Cl\n0.250000 0.915523 0.408970 Cl\n0.506677 0.327776 0.418724 Cl\n0.750000 0.084477 0.591030 Cl\n0.750000 0.415523 0.091030 Cl\n0.250000 0.584477 0.908970 Cl\n0.493323 0.827776 0.081276 Cl\n0.993323 0.327776 0.418724 Cl\n0.493323 0.672224 0.581276 Cl\n0.993323 0.172224 0.918724 Cl\n0.506677 0.172224 0.918724 Cl\n0.750000 0.448334 0.785840 Cl\n0.006677 0.827776 0.081276 Cl\n0.006677 0.672224 0.581276 Cl\n0.250000 0.948334 0.714160 Cl\n",
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"formula_full": "Cs4 Ga4 Cl16",
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{
"id": "mp-38280",
"created_at": "2022-09-04T14:46:41.926705Z",
"structure_string": "Li2 Ti2 O4\n1.0\n-2.044745 2.044745 4.238871\n2.044745 -2.044745 4.238871\n2.044745 2.044745 -4.238871\nLi Ti O\n2 2 4\ndirect\n0.000000 0.000000 0.000000 Li\n0.750000 0.250000 0.500000 Li\n0.500000 0.500000 0.000000 Ti\n0.250000 0.750000 0.500000 Ti\n0.750194 0.750194 0.000000 O\n0.999806 0.499806 0.500000 O\n0.500194 0.000194 0.500000 O\n0.249806 0.249806 0.000000 O\n",
"nsites": 8,
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"formula_full": "Li2 Ti2 O4",
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},
{
"id": "mp-1213799",
"created_at": "2022-09-04T14:46:56.762571Z",
"structure_string": "Ce2 Hf4 F22\n1.0\n-3.900328 5.048846 5.562900\n3.900328 -5.048846 5.562900\n3.900328 5.048846 -5.562900\nCe Hf F\n2 4 22\ndirect\n0.750000 0.250000 0.500000 Ce\n0.250000 0.750000 0.500000 Ce\n0.680863 0.633634 0.314497 Hf\n0.319137 0.366366 0.685503 Hf\n0.180863 0.866366 0.047230 Hf\n0.819137 0.133634 0.952770 Hf\n0.705488 0.891303 0.339943 F\n0.294512 0.108697 0.660057 F\n0.551360 0.365545 0.660057 F\n0.948640 0.608697 0.814185 F\n0.448640 0.634455 0.339943 F\n0.051360 0.391303 0.185815 F\n0.794512 0.134455 0.185815 F\n0.205488 0.865545 0.814185 F\n0.500000 0.500000 0.000000 F\n0.000000 0.000000 0.000000 F\n0.779327 0.870525 0.649852 F\n0.220673 0.129475 0.350148 F\n0.279327 0.629475 0.908803 F\n0.720673 0.370525 0.091197 F\n0.948627 0.737330 0.415959 F\n0.051373 0.262670 0.584041 F\n0.321371 0.532668 0.584041 F\n0.178629 0.762670 0.211297 F\n0.678629 0.467332 0.415959 F\n0.821371 0.237330 0.788703 F\n0.551373 0.967332 0.788703 F\n0.448627 0.032668 0.211297 F\n",
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"spacegroup": 72
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{
"id": "mp-753758",
"created_at": "2022-09-04T14:47:02.185461Z",
"structure_string": "Li4 Fe3 Co2 Ni3 O16\n1.0\n2.918403 5.027515 0.000000\n-2.918403 5.027515 0.000000\n0.000000 0.047540 9.288283\nLi Fe Co Ni O\n4 3 2 3 16\ndirect\n0.329268 0.329268 0.105735 Li\n0.006020 0.006020 0.007497 Li\n0.005691 0.005691 0.505687 Li\n0.663817 0.663817 0.599177 Li\n0.659194 0.168824 0.787420 Fe\n0.168824 0.659194 0.787420 Fe\n0.831075 0.831075 0.286649 Fe\n0.333530 0.333530 0.514277 Co\n0.663702 0.663702 0.018013 Co\n0.172403 0.172403 0.789132 Ni\n0.828078 0.342810 0.287427 Ni\n0.342810 0.828078 0.287427 Ni\n0.665513 0.169131 0.402200 O\n0.477377 0.477377 0.650993 O\n0.329657 0.329657 0.896987 O\n0.008015 0.008015 0.698503 O\n0.009311 0.009311 0.200183 O\n0.169131 0.665513 0.402200 O\n0.480391 0.041429 0.649039 O\n0.041429 0.480391 0.649039 O\n0.830290 0.830290 0.904270 O\n0.174376 0.174376 0.404269 O\n0.952900 0.518383 0.152802 O\n0.518383 0.952900 0.152802 O\n0.659974 0.659974 0.390539 O\n0.824854 0.343164 0.905173 O\n0.518087 0.518087 0.152024 O\n0.343164 0.824854 0.905173 O\n",
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"density": 4.540240357652136,
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"volume": 272.5612253425419,
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"formula_full": "Li4 Fe3 Co2 Ni3 O16",
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{
"id": "mp-743603",
"created_at": "2022-09-04T14:46:56.152266Z",
"structure_string": "Li3 Ti3 Fe1 P6 O24\n1.0\n7.488635 -0.038550 4.368364\n2.467761 7.142317 4.388311\n-0.049811 -0.009990 8.714659\nLi Ti Fe P O\n3 3 1 6 24\ndirect\n0.269270 0.873588 0.663578 Li\n0.787055 0.200557 0.934966 Li\n0.943523 0.780112 0.199011 Li\n0.139690 0.145515 0.139259 Ti\n0.362894 0.367481 0.368514 Ti\n0.852158 0.856295 0.856121 Ti\n0.641183 0.635447 0.641437 Fe\n0.041702 0.751636 0.463354 P\n0.454955 0.038337 0.751224 P\n0.745878 0.461904 0.043898 P\n0.243068 0.541572 0.972855 P\n0.533343 0.978311 0.248577 P\n0.966891 0.250255 0.535612 P\n0.141280 0.283340 0.503645 O\n0.281409 0.513214 0.140752 O\n0.070411 0.913723 0.274746 O\n0.509898 0.150457 0.275873 O\n0.008545 0.799237 0.629435 O\n0.219765 0.579994 0.450958 O\n0.274906 0.075040 0.917850 O\n0.447071 0.219876 0.580925 O\n0.189962 0.379003 0.011156 O\n0.577696 0.452152 0.227015 O\n0.072042 0.729615 0.951461 O\n0.374000 0.016906 0.190367 O\n0.631945 0.987009 0.796158 O\n0.909087 0.274692 0.070027 O\n0.400414 0.575823 0.782101 O\n0.800163 0.629177 0.995637 O\n0.539201 0.801962 0.423213 O\n0.729181 0.946676 0.084686 O\n0.785684 0.415724 0.560038 O\n0.002413 0.194293 0.376881 O\n0.469908 0.878088 0.712959 O\n0.943339 0.081441 0.727401 O\n0.702388 0.481215 0.882344 O\n0.872682 0.715334 0.486966 O\n",
"nsites": 37,
"nelements": 5,
"elements": [
"Li",
"Ti",
"Fe",
"P",
"O"
],
"chemical_system": "Fe-Li-O-P-Ti",
"density": 2.799048022674219,
"density_atomic": 0.07893733659859907,
"volume": 468.72622759173066,
"volume_molar": 7.629014379624859,
"formula_full": "Li3 Ti3 Fe1 P6 O24",
"formula_reduced": "Li3Ti3Fe(PO4)6",
"formula_anonymous": "AB3C3D6E24",
"energy": -294.75782618999995,
"energy_per_atom": -7.9664277348648636,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -276.01382619,
"band_gap": 2.4446000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.9989568,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.559000Z",
"spacegroup": 1
},
{
"id": "mp-1175099",
"created_at": "2022-09-04T14:46:42.552100Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.458377 7.593529 0.000000\n-1.458377 7.593529 0.000000\n0.000000 3.263254 9.726231\nLi Mn Co O\n7 2 3 12\ndirect\n0.168009 0.168009 0.260329 Li\n0.830377 0.830377 0.749529 Li\n0.500622 0.500622 0.252639 Li\n0.169322 0.169322 0.734531 Li\n0.829537 0.829537 0.257030 Li\n0.502916 0.502916 0.743466 Li\n0.665363 0.665363 0.503441 Li\n0.000389 0.000389 0.000777 Mn\n0.003020 0.003020 0.502856 Mn\n0.329457 0.329457 0.998922 Co\n0.674139 0.674139 0.001438 Co\n0.325256 0.325256 0.493948 Co\n0.244687 0.244687 0.876259 O\n0.915629 0.915629 0.391830 O\n0.574772 0.574772 0.892420 O\n0.258964 0.258964 0.378196 O\n0.917053 0.917053 0.891887 O\n0.572966 0.572966 0.389233 O\n0.076084 0.076084 0.617037 O\n0.747019 0.747019 0.121892 O\n0.423941 0.423941 0.607374 O\n0.083591 0.083591 0.109889 O\n0.759161 0.759161 0.614023 O\n0.427724 0.427724 0.111054 O\n",
"nsites": 24,
"nelements": 4,
"elements": [
"Li",
"Mn",
"Co",
"O"
],
"chemical_system": "Co-Li-Mn-O",
"density": 4.064266313896782,
"density_atomic": 0.11140975104808616,
"volume": 215.42100017476236,
"volume_molar": 5.405398273801682,
"formula_full": "Li7 Mn2 Co3 O12",
"formula_reduced": "Li7Mn2(CoO4)3",
"formula_anonymous": "A2B3C7D12",
"energy": -156.60303376,
"energy_per_atom": -6.525126406666666,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.10903376,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 9.9993273,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:49.563000Z",
"spacegroup": 8
}
]
}