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{
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{
"id": "mp-772444",
"created_at": "2022-09-04T14:46:35.218561Z",
"structure_string": "Na2 Li10 Mn4 P4 C4 O28\n1.0\n6.672049 0.000000 0.000000\n0.000000 8.644154 0.000000\n0.000000 0.410779 9.986839\nNa Li Mn P C O\n2 10 4 4 4 28\ndirect\n0.248978 0.247097 0.627842 Na\n0.751022 0.247097 0.127842 Na\n0.506963 0.085063 0.872428 Li\n0.493037 0.085063 0.372428 Li\n0.722670 0.270716 0.615784 Li\n0.277330 0.270716 0.115784 Li\n0.776894 0.734058 0.885424 Li\n0.224452 0.736175 0.883686 Li\n0.775548 0.736175 0.383686 Li\n0.223106 0.734058 0.385424 Li\n0.988422 0.911378 0.628442 Li\n0.011578 0.911378 0.128442 Li\n0.002641 0.354812 0.886605 Mn\n0.997359 0.354812 0.386605 Mn\n0.497763 0.649957 0.610649 Mn\n0.502237 0.649957 0.110649 Mn\n0.505419 0.409922 0.852245 P\n0.494581 0.409922 0.352245 P\n0.993643 0.595142 0.642217 P\n0.006357 0.595142 0.142217 P\n0.998412 0.038465 0.865275 C\n0.001588 0.038465 0.365275 C\n0.509547 0.958095 0.639608 C\n0.490453 0.958095 0.139608 C\n0.534858 0.100898 0.672298 O\n0.465142 0.100898 0.172298 O\n0.996126 0.078933 0.988871 O\n0.003874 0.078933 0.488871 O\n0.000589 0.143897 0.768725 O\n0.999411 0.143897 0.268725 O\n0.320315 0.310245 0.897557 O\n0.688565 0.314988 0.904414 O\n0.311435 0.314988 0.404414 O\n0.679685 0.310245 0.397557 O\n0.513930 0.423167 0.695958 O\n0.978536 0.426861 0.593806 O\n0.486070 0.423167 0.195958 O\n0.021464 0.426861 0.093806 O\n0.497567 0.577314 0.903387 O\n0.998937 0.584471 0.799168 O\n0.502433 0.577314 0.403387 O\n0.001063 0.584471 0.299168 O\n0.815258 0.698438 0.592661 O\n0.181155 0.683405 0.587861 O\n0.818845 0.683405 0.087861 O\n0.184742 0.698438 0.092661 O\n0.493969 0.851653 0.735150 O\n0.506031 0.851653 0.235150 O\n0.498909 0.921313 0.515275 O\n0.501091 0.921313 0.015275 O\n0.998635 0.893534 0.834663 O\n0.001365 0.893534 0.334663 O\n",
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"density_atomic": 0.09028042034233802,
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"volume_molar": 6.670483740731821,
"formula_full": "Na2 Li10 Mn4 P4 C4 O28",
"formula_reduced": "NaLi5Mn2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -380.60565359,
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"updated_at": "2021-11-28T01:37:41.577000Z",
"spacegroup": 7
},
{
"id": "mp-1202701",
"created_at": "2022-09-04T14:42:57.717054Z",
"structure_string": "Co3 P2 H16 O16\n1.0\n6.698809 5.062092 0.000000\n-6.698809 5.062092 0.000000\n0.000000 1.211488 4.542875\nCo P H O\n3 2 16 16\ndirect\n0.000000 0.000000 0.000000 Co\n0.609972 0.390028 0.000000 Co\n0.390028 0.609972 0.000000 Co\n0.313435 0.313435 0.615457 P\n0.686565 0.686565 0.384543 P\n0.958290 0.795757 0.633380 H\n0.795757 0.958290 0.633380 H\n0.041710 0.204243 0.366620 H\n0.204243 0.041710 0.366620 H\n0.948228 0.685642 0.944136 H\n0.685642 0.948228 0.944136 H\n0.051772 0.314358 0.055864 H\n0.314358 0.051772 0.055864 H\n0.827287 0.438902 0.524065 H\n0.438902 0.827287 0.524065 H\n0.172713 0.561098 0.475935 H\n0.561098 0.172713 0.475935 H\n0.824567 0.264086 0.720474 H\n0.264086 0.824567 0.720474 H\n0.175433 0.735914 0.279526 H\n0.735914 0.175433 0.279526 H\n0.156416 0.156416 0.619347 O\n0.843584 0.843584 0.380653 O\n0.394125 0.394125 0.287125 O\n0.605875 0.605875 0.712875 O\n0.243770 0.439653 0.768383 O\n0.439653 0.243770 0.768383 O\n0.756230 0.560347 0.231617 O\n0.560347 0.756230 0.231617 O\n0.021351 0.788089 0.797457 O\n0.788089 0.021351 0.797457 O\n0.978649 0.211911 0.202543 O\n0.211911 0.978649 0.202543 O\n0.829746 0.382504 0.724678 O\n0.382504 0.829746 0.724678 O\n0.170254 0.617496 0.275322 O\n0.617496 0.170254 0.275322 O\n",
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],
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"density_atomic": 0.12009178837670155,
"volume": 308.0976684595547,
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"formula_full": "Co3 P2 H16 O16",
"formula_reduced": "Co3P2(HO)16",
"formula_anonymous": "A2B3C16D16",
"energy": -223.74155495,
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"spacegroup": 12
},
{
"id": "mp-766566",
"created_at": "2022-09-04T14:43:17.960633Z",
"structure_string": "Li12 V1 Fe3 P4 C4 O28\n1.0\n6.532757 0.000000 0.000000\n0.000000 8.494644 0.000000\n0.000000 0.908728 10.016741\nLi V Fe P C O\n12 1 3 4 4 28\ndirect\n0.000000 0.907683 0.618239 Li\n0.000000 0.904221 0.118077 Li\n0.227983 0.725100 0.875263 Li\n0.772017 0.725100 0.875263 Li\n0.229309 0.723987 0.376187 Li\n0.770691 0.723987 0.376187 Li\n0.723771 0.275842 0.623761 Li\n0.276229 0.275842 0.623761 Li\n0.725453 0.275959 0.125162 Li\n0.274547 0.275959 0.125162 Li\n0.500000 0.093693 0.881214 Li\n0.500000 0.095592 0.380953 Li\n0.000000 0.330877 0.395805 V\n0.500000 0.665588 0.605752 Fe\n0.500000 0.665592 0.106579 Fe\n0.000000 0.333559 0.894290 Fe\n0.000000 0.588583 0.638864 P\n0.000000 0.587628 0.141173 P\n0.500000 0.411871 0.859951 P\n0.500000 0.410935 0.360728 P\n0.500000 0.965551 0.649300 C\n0.500000 0.965606 0.149668 C\n0.000000 0.033688 0.850081 C\n0.000000 0.035686 0.349563 C\n0.500000 0.930051 0.527112 O\n0.000000 0.887829 0.820960 O\n0.500000 0.929596 0.027301 O\n0.500000 0.851359 0.745226 O\n0.000000 0.889950 0.322175 O\n0.500000 0.851806 0.245584 O\n0.186538 0.690749 0.586434 O\n0.813462 0.690749 0.586434 O\n0.186737 0.689428 0.088537 O\n0.813263 0.689428 0.088537 O\n0.500000 0.578618 0.909499 O\n0.000000 0.569726 0.794960 O\n0.500000 0.578741 0.409717 O\n0.000000 0.571092 0.296744 O\n0.500000 0.428637 0.703899 O\n0.000000 0.422248 0.588886 O\n0.500000 0.429365 0.203897 O\n0.000000 0.421253 0.090155 O\n0.313329 0.310092 0.912811 O\n0.686671 0.310092 0.912811 O\n0.682920 0.307759 0.414080 O\n0.317080 0.307759 0.414080 O\n0.000000 0.148095 0.753925 O\n0.500000 0.111696 0.679206 O\n0.000000 0.149375 0.253203 O\n0.000000 0.070035 0.972331 O\n0.500000 0.112010 0.178678 O\n0.000000 0.074328 0.471837 O\n",
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"elements": [
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],
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"density": 2.753376673451687,
"density_atomic": 0.09354815193422916,
"volume": 555.8634662987207,
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"formula_full": "Li12 V1 Fe3 P4 C4 O28",
"formula_reduced": "Li12VFe3P4(CO7)4",
"formula_anonymous": "AB3C4D4E12F28",
"energy": -377.52259584,
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"spacegroup": 6
},
{
"id": "mp-1097004",
"created_at": "2022-09-04T14:41:07.001729Z",
"structure_string": "H24 Pb4 C4 N4 Cl12\n1.0\n8.218229 0.002090 -0.064432\n0.002103 8.217368 -0.095777\n-0.094606 -0.138724 12.348751\nH Pb C N Cl\n24 4 4 4 12\nSelective dynamics\ndirect\n0.412562 0.914237 0.705445 T T T H\n0.625740 0.961838 0.708278 T T T H\n0.393961 0.038280 0.887332 T T T H\n0.588150 0.089599 0.887671 T T T H\n0.540040 0.894743 0.888850 T T T H\n0.917226 0.411065 0.702233 T T T H\n0.127802 0.468842 0.708145 T T T H\n0.887150 0.523552 0.884238 T T T H\n0.079849 0.586599 0.890897 T T T H\n0.037012 0.389020 0.885076 T T T H\n0.877534 0.489368 0.202956 T T T H\n0.072518 0.391487 0.207196 T T T H\n0.926469 0.593688 0.387023 T T T H\n0.111899 0.510267 0.389821 T T T H\n0.948463 0.393468 0.384194 T T T H\n0.418119 0.911013 0.202970 T T T H\n0.627226 0.974109 0.208262 T T T H\n0.388027 0.019988 0.386127 T T T H\n0.579688 0.087026 0.391750 T T T H\n0.540542 0.888774 0.385064 T T T H\n0.059902 0.609528 0.208071 T T T H\n0.972603 0.622353 0.707236 T T T H\n0.478197 0.122483 0.706585 T T T H\n0.468092 0.123603 0.209244 T T T H\n0.996161 0.997901 0.024171 T T T Pb\n0.498038 0.499171 0.524400 T T T Pb\n0.004465 0.998581 0.524385 T T T Pb\n0.496803 0.497634 0.024054 T T T Pb\n0.504000 0.002391 0.235164 T T T C\n0.004985 0.500800 0.734126 T T T C\n0.002142 0.497493 0.234363 T T T C\n0.505056 0.000067 0.735103 T T T C\n0.502453 0.999371 0.355888 T T T N\n0.001645 0.499899 0.855046 T T T N\n0.997235 0.499275 0.355221 T T T N\n0.505486 0.004636 0.856183 T T T N\n0.001645 0.001162 0.238743 T T T Cl\n0.501635 0.498769 0.738793 T T T Cl\n0.999335 0.999762 0.738693 T T T Cl\n0.501063 0.501027 0.238604 T T T Cl\n0.229115 0.732652 0.999120 T T T Cl\n0.737035 0.235143 0.494969 T T T Cl\n0.256770 0.225607 0.996399 T T T Cl\n0.767470 0.735218 0.494368 T T T Cl\n0.760867 0.264225 0.994747 T T T Cl\n0.268577 0.766579 0.499442 T T T Cl\n0.723953 0.758373 0.996655 T T T Cl\n0.234627 0.268113 0.498862 T T T Cl\n",
"nsites": 48,
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"elements": [
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"formula_full": "H24 Pb4 C4 N4 Cl12",
"formula_reduced": "H6PbCNCl3",
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"spacegroup": 1
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{
"id": "mp-505375",
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"structure_string": "Cs2 B2 C4 F16\n1.0\n7.713976 0.000000 0.000000\n0.000000 6.082039 0.000000\n0.000000 1.568995 8.220185\nCs B C F\n2 2 4 16\ndirect\n0.750000 0.981068 0.221060 Cs\n0.250000 0.018932 0.778940 Cs\n0.250000 0.684236 0.205437 B\n0.750000 0.315764 0.794563 B\n0.750000 0.572466 0.832113 C\n0.750000 0.306477 0.596307 C\n0.250000 0.427534 0.167887 C\n0.250000 0.693523 0.403693 C\n0.750000 0.512229 0.492484 F\n0.607312 0.698176 0.771956 F\n0.099569 0.795988 0.131970 F\n0.599569 0.204012 0.868030 F\n0.107312 0.301824 0.228044 F\n0.392076 0.805329 0.450839 F\n0.892688 0.698176 0.771956 F\n0.900431 0.204012 0.868030 F\n0.392688 0.301824 0.228044 F\n0.107924 0.805329 0.450839 F\n0.892076 0.194671 0.549161 F\n0.250000 0.428852 0.001616 F\n0.400431 0.795988 0.131970 F\n0.750000 0.571148 0.998384 F\n0.250000 0.487771 0.507516 F\n0.607924 0.194671 0.549161 F\n",
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{
"id": "mp-756890",
"created_at": "2022-09-04T14:48:22.488830Z",
"structure_string": "Li2 V4 P10 O30\n1.0\n8.899186 0.000000 0.000000\n0.000000 5.361532 0.000000\n0.000000 4.834761 12.733886\nLi V P O\n2 4 10 30\ndirect\n0.993725 0.112402 0.456641 Li\n0.006275 0.112402 0.956641 Li\n0.304830 0.067376 0.057879 V\n0.304583 0.926853 0.445486 V\n0.695170 0.067376 0.557879 V\n0.695417 0.926853 0.945486 V\n0.815277 0.319952 0.086593 P\n0.511406 0.461087 0.143477 P\n0.037566 0.003036 0.250697 P\n0.512938 0.537188 0.357633 P\n0.819718 0.675087 0.413814 P\n0.184723 0.319952 0.586593 P\n0.488594 0.461087 0.643477 P\n0.962434 0.003036 0.750697 P\n0.487062 0.537188 0.857633 P\n0.180282 0.675087 0.913814 P\n0.827530 0.118098 0.033390 O\n0.842819 0.607563 0.023038 O\n0.515242 0.738448 0.059370 O\n0.649807 0.277057 0.136782 O\n0.126326 0.922138 0.174160 O\n0.373526 0.296420 0.152479 O\n0.919998 0.240105 0.189545 O\n0.553092 0.498672 0.250564 O\n0.924097 0.755503 0.311198 O\n0.377620 0.708432 0.347859 O\n0.111407 0.088679 0.333557 O\n0.654146 0.715041 0.364972 O\n0.515704 0.260427 0.441977 O\n0.848811 0.383195 0.473932 O\n0.829503 0.871844 0.469356 O\n0.172470 0.118098 0.533390 O\n0.157181 0.607563 0.523038 O\n0.484758 0.738448 0.559370 O\n0.350193 0.277057 0.636782 O\n0.873674 0.922138 0.674160 O\n0.626474 0.296420 0.652479 O\n0.080002 0.240105 0.689545 O\n0.446908 0.498672 0.750564 O\n0.075903 0.755503 0.811198 O\n0.622380 0.708432 0.847859 O\n0.888593 0.088679 0.833557 O\n0.345854 0.715041 0.864972 O\n0.484296 0.260427 0.941977 O\n0.151189 0.383195 0.973932 O\n0.170497 0.871844 0.969356 O\n",
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"formula_full": "Li2 V4 P10 O30",
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{
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}