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{
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{
"id": "mp-1201317",
"created_at": "2022-09-04T14:40:16.030047Z",
"structure_string": "Li4 V4 Cu8 O24\n1.0\n0.000000 0.000000 -5.766056\n0.000000 -8.488946 0.000000\n-9.876951 0.000000 0.000000\nLi V Cu O\n4 4 8 24\ndirect\n0.992033 0.662763 0.756541 Li\n0.492033 0.337237 0.743459 Li\n0.007967 0.837237 0.256541 Li\n0.507967 0.162763 0.243459 Li\n0.493458 0.749791 0.723044 V\n0.993458 0.250209 0.776956 V\n0.506542 0.750209 0.223044 V\n0.006542 0.249791 0.276956 V\n0.252849 0.007657 0.509834 Cu\n0.752849 0.992343 0.990166 Cu\n0.747151 0.492343 0.009834 Cu\n0.247151 0.507657 0.490166 Cu\n0.755700 0.006332 0.509818 Cu\n0.255700 0.993668 0.990182 Cu\n0.244300 0.493668 0.009818 Cu\n0.744300 0.506332 0.490182 Cu\n0.504822 0.091338 0.422573 O\n0.004822 0.908662 0.077427 O\n0.495178 0.408662 0.922573 O\n0.995178 0.591338 0.577427 O\n0.004621 0.932652 0.604788 O\n0.504621 0.067348 0.895212 O\n0.995379 0.567348 0.104788 O\n0.495379 0.432652 0.395212 O\n0.005091 0.070481 0.389555 O\n0.505091 0.929519 0.110445 O\n0.994909 0.429519 0.889555 O\n0.494909 0.570481 0.610445 O\n0.721275 0.742530 0.826863 O\n0.221275 0.257470 0.673137 O\n0.278725 0.757470 0.326863 O\n0.778725 0.242530 0.173137 O\n0.502071 0.924768 0.614707 O\n0.002071 0.075232 0.885293 O\n0.497929 0.575232 0.114707 O\n0.997929 0.424768 0.385293 O\n0.262998 0.744293 0.825190 O\n0.762998 0.255707 0.674810 O\n0.737002 0.755707 0.325190 O\n0.237002 0.244293 0.174810 O\n",
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"formula_full": "Li4 V4 Cu8 O24",
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"updated_at": "2021-11-28T01:34:54.735000Z",
"spacegroup": 19
},
{
"id": "mp-1212005",
"created_at": "2022-09-04T14:40:16.032919Z",
"structure_string": "K12 Li12 W12 O48\n1.0\n9.230302 0.000000 0.000000\n0.000000 9.667967 0.000000\n0.000000 9.608075 16.854406\nK Li W O\n12 12 12 48\ndirect\n0.470561 0.847450 0.912520 K\n0.529439 0.152550 0.087480 K\n0.970561 0.152550 0.587480 K\n0.029439 0.847450 0.412520 K\n0.008079 0.501121 0.751936 K\n0.991921 0.498879 0.248064 K\n0.508079 0.498879 0.748064 K\n0.491921 0.501121 0.251936 K\n0.036639 0.804502 0.929890 K\n0.963361 0.195498 0.070110 K\n0.536639 0.195498 0.570110 K\n0.463361 0.804502 0.429890 K\n0.669560 0.840612 0.590864 Li\n0.330440 0.159388 0.409136 Li\n0.169560 0.159388 0.909136 Li\n0.830440 0.840612 0.090864 Li\n0.170161 0.519222 0.579985 Li\n0.829839 0.480778 0.420015 Li\n0.670161 0.480778 0.920015 Li\n0.329839 0.519222 0.079985 Li\n0.168006 0.822424 0.760642 Li\n0.831994 0.177576 0.239358 Li\n0.668006 0.177576 0.739358 Li\n0.331994 0.822424 0.260642 Li\n0.287177 0.475824 0.918277 W\n0.712823 0.524176 0.081723 W\n0.787177 0.524176 0.581723 W\n0.212823 0.475824 0.418277 W\n0.285127 0.841022 0.592572 W\n0.714873 0.158978 0.407428 W\n0.785127 0.158978 0.907428 W\n0.214873 0.841022 0.092572 W\n0.782941 0.813456 0.763336 W\n0.217059 0.186544 0.236664 W\n0.282941 0.186544 0.736664 W\n0.717059 0.813456 0.263336 W\n0.267154 0.614661 0.812959 O\n0.732846 0.385339 0.187041 O\n0.767154 0.385339 0.687041 O\n0.232846 0.614661 0.312959 O\n0.254254 0.579076 0.973981 O\n0.745746 0.420924 0.026019 O\n0.754254 0.420924 0.526019 O\n0.245746 0.579076 0.473981 O\n0.157664 0.896708 0.646269 O\n0.842336 0.103292 0.353731 O\n0.657664 0.103292 0.853731 O\n0.342336 0.896708 0.146269 O\n0.252214 0.950857 0.986470 O\n0.747786 0.049143 0.013530 O\n0.752214 0.049143 0.513530 O\n0.247786 0.950857 0.486470 O\n0.161242 0.310743 0.949675 O\n0.838758 0.689257 0.050325 O\n0.661242 0.689257 0.550325 O\n0.338758 0.310743 0.449675 O\n0.249565 0.973124 0.789640 O\n0.750435 0.026876 0.210360 O\n0.749565 0.026876 0.710360 O\n0.250435 0.973124 0.289640 O\n0.765445 0.737070 0.694895 O\n0.234555 0.262930 0.305105 O\n0.265445 0.262930 0.805105 O\n0.734555 0.737070 0.194895 O\n0.158100 0.288107 0.653934 O\n0.841900 0.711893 0.346066 O\n0.658100 0.711893 0.846066 O\n0.341900 0.288107 0.153934 O\n0.468422 0.883399 0.610151 O\n0.531578 0.116601 0.389849 O\n0.968422 0.116601 0.889849 O\n0.031578 0.883399 0.110151 O\n0.967308 0.774443 0.801294 O\n0.032692 0.225557 0.198706 O\n0.467308 0.225557 0.698706 O\n0.532692 0.774443 0.301294 O\n0.275020 0.628964 0.626653 O\n0.724980 0.371036 0.373347 O\n0.775020 0.371036 0.873347 O\n0.224980 0.628964 0.126653 O\n0.970935 0.600478 0.563941 O\n0.029065 0.399522 0.436059 O\n0.470935 0.399522 0.936059 O\n0.529065 0.600478 0.063941 O\n",
"nsites": 84,
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"elements": [
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],
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"density": 3.893420150239324,
"density_atomic": 0.05584891814724114,
"volume": 1504.0577827943025,
"volume_molar": 10.78291390376285,
"formula_full": "K12 Li12 W12 O48",
"formula_reduced": "KLiWO4",
"formula_anonymous": "ABCD4",
"energy": -623.93549949,
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"spacegroup": 14
},
{
"id": "mp-1099086",
"created_at": "2022-09-04T14:40:16.035832Z",
"structure_string": "Mg14 Fe1 W1\n1.0\n2.996325 -5.467160 0.000000\n2.996325 5.467160 0.000000\n0.000000 0.000000 9.909125\nMg Fe W\n14 1 1\ndirect\n0.833441 0.166559 0.000000 Mg\n0.333745 0.666255 0.000000 Mg\n0.327962 0.166141 0.500000 Mg\n0.331568 0.169960 0.000000 Mg\n0.833859 0.672038 0.500000 Mg\n0.830040 0.668432 0.000000 Mg\n0.163070 0.335639 0.270928 Mg\n0.163070 0.335639 0.729072 Mg\n0.664361 0.836930 0.270928 Mg\n0.664361 0.836930 0.729072 Mg\n0.677828 0.322172 0.264265 Mg\n0.677828 0.322172 0.735735 Mg\n0.174241 0.825759 0.254704 Mg\n0.174241 0.825759 0.745296 Mg\n0.828030 0.171970 0.500000 Fe\n0.322358 0.677642 0.500000 W\n",
"nsites": 16,
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"elements": [
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],
"chemical_system": "Fe-Mg-W",
"density": 2.9663841369669806,
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"volume": 324.6504464370127,
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"formula_full": "Mg14 Fe1 W1",
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"energy": -40.66888684,
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"updated_at": "2021-11-28T01:34:55.705000Z",
"spacegroup": 38
},
{
"id": "mp-1097763",
"created_at": "2022-09-04T14:40:16.035848Z",
"structure_string": "La4 Ti4 O10\n1.0\n-2.763283 2.798066 7.922165\n2.763283 -2.798066 7.922165\n2.763283 2.798066 -7.922165\nLa Ti O\n4 4 10\ndirect\n0.868859 0.373701 0.495158 La\n0.131141 0.626299 0.504842 La\n0.378542 0.873701 0.504842 La\n0.621458 0.126299 0.495158 La\n0.000000 0.000000 0.000000 Ti\n0.500000 0.500000 0.000000 Ti\n0.767021 0.750000 0.017021 Ti\n0.232979 0.250000 0.982979 Ti\n0.264221 0.264221 0.500000 O\n0.735779 0.235779 0.000000 O\n0.264221 0.764221 0.000000 O\n0.735779 0.735779 0.500000 O\n0.925614 0.873188 0.052426 O\n0.074386 0.126812 0.947574 O\n0.320761 0.373188 0.947574 O\n0.679239 0.626812 0.052426 O\n0.500000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n",
"nsites": 18,
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"elements": [
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],
"chemical_system": "La-O-Ti",
"density": 6.1476530868820705,
"density_atomic": 0.07346581668077207,
"volume": 245.0119091197835,
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"formula_full": "La4 Ti4 O10",
"formula_reduced": "La2Ti2O5",
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"energy": -160.53814144,
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"spacegroup": 74
},
{
"id": "mp-867783",
"created_at": "2022-09-04T14:40:16.046607Z",
"structure_string": "Li6 Fe5 Cu1 O12\n1.0\n4.485290 2.579189 0.000000\n-4.485290 2.579189 0.000000\n0.000000 0.068643 10.160917\nLi Fe Cu O\n6 5 1 12\ndirect\n0.984742 0.662949 0.274811 Li\n0.662949 0.984743 0.274811 Li\n0.694122 0.694122 0.721797 Li\n0.305878 0.305878 0.278203 Li\n0.337051 0.015257 0.725189 Li\n0.015257 0.337051 0.725189 Li\n0.500000 0.500000 0.000000 Fe\n0.663455 0.336545 0.500000 Fe\n0.336545 0.663455 0.500000 Fe\n0.832486 0.167514 0.000000 Fe\n0.167514 0.832486 0.000000 Fe\n0.000000 0.000000 0.500000 Cu\n0.843865 0.843865 0.894947 O\n0.841438 0.510235 0.101797 O\n0.510235 0.841438 0.101797 O\n0.992087 0.329292 0.388991 O\n0.329292 0.992087 0.388991 O\n0.635397 0.635397 0.379183 O\n0.364603 0.364603 0.620817 O\n0.670708 0.007913 0.611009 O\n0.007913 0.670708 0.611009 O\n0.489765 0.158562 0.898203 O\n0.158562 0.489765 0.898203 O\n0.156135 0.156135 0.105053 O\n",
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{
"id": "mp-780097",
"created_at": "2022-09-04T14:40:16.050779Z",
"structure_string": "Fe6 O4 F8\n1.0\n3.520048 4.510182 0.000000\n-3.520048 4.510182 0.000000\n0.000000 2.705235 6.719230\nFe O F\n6 4 8\ndirect\n0.668094 0.668094 0.838253 Fe\n0.352589 0.352589 0.672268 Fe\n0.647411 0.647411 0.327732 Fe\n0.331906 0.331906 0.161747 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.226848 0.226848 0.963715 O\n0.575583 0.575583 0.626455 O\n0.773152 0.773152 0.036285 O\n0.424417 0.424417 0.373545 O\n0.630330 0.038214 0.670904 F\n0.961786 0.369670 0.329096 F\n0.895496 0.895496 0.300330 F\n0.104504 0.104504 0.699670 F\n0.369670 0.961786 0.329096 F\n0.038214 0.630330 0.670904 F\n0.707062 0.292938 0.000000 F\n0.292938 0.707062 0.000000 F\n",
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"formula_full": "Fe6 O4 F8",
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"spacegroup": 12
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{
"id": "mp-1039383",
"created_at": "2022-09-04T14:40:16.051200Z",
"structure_string": "Ca2 Mg6\n1.0\n3.404289 -5.896402 0.000000\n3.404289 5.896402 0.000000\n0.000000 0.000000 5.381504\nCa Mg\n2 6\ndirect\n0.333333 0.666667 0.250000 Ca\n0.666667 0.333333 0.750000 Ca\n0.839550 0.160450 0.250000 Mg\n0.839550 0.679099 0.250000 Mg\n0.320901 0.160450 0.250000 Mg\n0.679099 0.839550 0.750000 Mg\n0.160450 0.839550 0.750000 Mg\n0.160450 0.320901 0.750000 Mg\n",
"nsites": 8,
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"elements": [
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],
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"density": 1.7369345868276536,
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"formula_full": "Ca2 Mg6",
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{
"id": "mp-767781",
"created_at": "2022-09-04T14:40:16.053346Z",
"structure_string": "Sr16 Mn8 O29\n1.0\n6.903444 0.000000 0.000000\n-2.529463 10.077315 0.000000\n-0.007251 -0.018861 10.980169\nSr Mn O\n16 8 29\ndirect\n0.212262 0.931311 0.999326 Sr\n0.229904 0.920762 0.499704 Sr\n0.020958 0.317287 0.253102 Sr\n0.040086 0.332406 0.756981 Sr\n0.285230 0.580583 0.992528 Sr\n0.287647 0.570098 0.499163 Sr\n0.518651 0.813754 0.242251 Sr\n0.538916 0.824778 0.748617 Sr\n0.462828 0.168839 0.254800 Sr\n0.481162 0.184959 0.757462 Sr\n0.711240 0.429573 0.501371 Sr\n0.729119 0.431395 0.997021 Sr\n0.961033 0.666363 0.241456 Sr\n0.965356 0.681539 0.748088 Sr\n0.767920 0.075937 0.504373 Sr\n0.788245 0.071029 0.001813 Sr\n0.002716 0.999891 0.748861 Mn\n0.245063 0.249258 0.499800 Mn\n0.254057 0.251417 0.999470 Mn\n0.498438 0.499360 0.248442 Mn\n0.502259 0.502096 0.751632 Mn\n0.747673 0.749437 0.998603 Mn\n0.754632 0.750465 0.499490 Mn\n0.997419 0.999145 0.251979 Mn\n0.219435 0.911824 0.257048 O\n0.005477 0.320571 0.510690 O\n0.246482 0.931174 0.739573 O\n0.030354 0.338420 0.009627 O\n0.253779 0.566096 0.238496 O\n0.263436 0.581003 0.747727 O\n0.100327 0.102292 0.397676 O\n0.134254 0.130507 0.859291 O\n0.136504 0.137247 0.129631 O\n0.510033 0.831815 0.998244 O\n0.531922 0.836996 0.489481 O\n0.367159 0.365967 0.633668 O\n0.366518 0.369244 0.361801 O\n0.389905 0.386998 0.889400 O\n0.610106 0.610260 0.113064 O\n0.621435 0.619337 0.624373 O\n0.629033 0.635076 0.866887 O\n0.639893 0.639184 0.369607 O\n0.467776 0.164843 0.510246 O\n0.498105 0.180163 0.011450 O\n0.875736 0.876203 0.880718 O\n0.862325 0.865820 0.135115 O\n0.894214 0.891743 0.607868 O\n0.722461 0.409969 0.243087 O\n0.739642 0.424775 0.752153 O\n0.983516 0.672885 0.997324 O\n0.754442 0.065638 0.261058 O\n0.997410 0.679075 0.489190 O\n0.777902 0.087700 0.742773 O\n",
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"formula_full": "Sr16 Mn8 O29",
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},
{
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"structure_string": "Zr12 Mn2 Cl28\n1.0\n6.564699 -7.430943 0.000000\n6.564699 7.430943 0.000000\n0.000000 0.000000 11.994460\nZr Mn Cl\n12 2 28\ndirect\n0.951807 0.193142 0.121669 Zr\n0.048193 0.806858 0.878331 Zr\n0.548193 0.306858 0.621669 Zr\n0.693142 0.451807 0.378331 Zr\n0.451807 0.693142 0.378331 Zr\n0.306858 0.548193 0.621669 Zr\n0.806858 0.048193 0.878331 Zr\n0.193142 0.951807 0.121669 Zr\n0.350831 0.350831 0.393367 Zr\n0.649169 0.649169 0.606633 Zr\n0.149169 0.149169 0.893367 Zr\n0.850831 0.850831 0.106633 Zr\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.291156 0.533632 0.256621 Cl\n0.708844 0.466368 0.743379 Cl\n0.208844 0.966368 0.756621 Cl\n0.033632 0.791156 0.243379 Cl\n0.791156 0.033632 0.243379 Cl\n0.966368 0.208844 0.756621 Cl\n0.466368 0.708844 0.743379 Cl\n0.533632 0.291156 0.256621 Cl\n0.117734 0.359918 0.010840 Cl\n0.882266 0.640082 0.989160 Cl\n0.382266 0.140082 0.510840 Cl\n0.859918 0.617734 0.489160 Cl\n0.617734 0.859918 0.489160 Cl\n0.140082 0.382266 0.510840 Cl\n0.640082 0.882266 0.989160 Cl\n0.359918 0.117734 0.010840 Cl\n0.902788 0.402788 0.250000 Cl\n0.097212 0.597212 0.750000 Cl\n0.597212 0.097212 0.750000 Cl\n0.402788 0.902788 0.250000 Cl\n0.753109 0.246891 0.000000 Cl\n0.246891 0.753109 0.000000 Cl\n0.746891 0.253109 0.500000 Cl\n0.253109 0.746891 0.500000 Cl\n0.154282 0.154282 0.260028 Cl\n0.845718 0.845718 0.739972 Cl\n0.345718 0.345718 0.760028 Cl\n0.654282 0.654282 0.239972 Cl\n",
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"formula_full": "Zr12 Mn2 Cl28",
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"updated_at": "2021-11-28T01:34:54.329000Z",
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},
{
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"created_at": "2022-09-04T14:40:16.065371Z",
"structure_string": "Y4 N2 Cl6\n1.0\n1.924703 8.238872 0.000000\n-1.924703 8.238872 0.000000\n0.000000 5.681717 9.168667\nY N Cl\n4 2 6\ndirect\n0.863158 0.863158 0.292438 Y\n0.136842 0.136842 0.707562 Y\n0.583837 0.583837 0.044311 Y\n0.416163 0.416163 0.955689 Y\n0.423832 0.423832 0.157373 N\n0.576168 0.576168 0.842627 N\n0.046329 0.046329 0.250480 Cl\n0.953671 0.953671 0.749520 Cl\n0.666921 0.666921 0.486707 Cl\n0.333079 0.333079 0.513293 Cl\n0.780082 0.780082 0.113672 Cl\n0.219918 0.219918 0.886328 Cl\n",
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],
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"volume": 290.7821037735012,
"volume_molar": 14.592756328441263,
"formula_full": "Y4 N2 Cl6",
"formula_reduced": "Y2NCl3",
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{
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"structure_string": "In2 Cu1 O4\n1.0\n-1.921753 1.921753 5.673775\n1.921753 -1.921753 5.673775\n1.921753 1.921753 -5.673775\nIn Cu O\n2 1 4\ndirect\n0.346614 0.346614 0.000000 In\n0.653386 0.653386 0.000000 In\n0.000000 0.000000 0.000000 Cu\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n",
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]
}