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{
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{
"id": "mp-1111313",
"created_at": "2022-09-04T14:42:17.939490Z",
"structure_string": "Na2 V1 Ag1 F6\n1.0\n6.089317 0.000000 0.000000\n3.044659 5.273503 0.000000\n3.044659 1.757834 4.971906\nNa V Ag F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Na\n0.000000 0.000000 0.000000 V\n0.500000 0.500000 0.500000 Ag\n0.225881 0.774119 0.225881 F\n0.774119 0.774119 0.225881 F\n0.774119 0.225881 0.774119 F\n0.774119 0.225881 0.225881 F\n0.225881 0.774119 0.774119 F\n0.225881 0.225881 0.774119 F\n",
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{
"id": "mp-540033",
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"structure_string": "Li4 Mn4 P8 O28\n1.0\n5.167478 0.000000 0.000000\n0.000000 8.411975 0.000000\n0.000000 6.262863 12.368341\nLi Mn P O\n4 4 8 28\ndirect\n0.003535 0.939538 0.189359 Li\n0.996465 0.939538 0.689359 Li\n0.461059 0.503417 0.582288 Li\n0.538941 0.503417 0.082288 Li\n0.519378 0.234057 0.515018 Mn\n0.480622 0.234057 0.015018 Mn\n0.000326 0.767806 0.974275 Mn\n0.999674 0.767806 0.474275 Mn\n0.483857 0.809377 0.618552 P\n0.035118 0.190041 0.383530 P\n0.022959 0.328252 0.140717 P\n0.516143 0.809377 0.118552 P\n0.964882 0.190041 0.883530 P\n0.509202 0.674601 0.356477 P\n0.490798 0.674601 0.856477 P\n0.977041 0.328252 0.640717 P\n0.692432 0.799533 0.865189 O\n0.920183 0.518464 0.068015 O\n0.368620 0.724379 0.058369 O\n0.079817 0.518464 0.568015 O\n0.443990 0.484113 0.441763 O\n0.010122 0.326971 0.256662 O\n0.066208 0.012398 0.891020 O\n0.321356 0.179895 0.414606 O\n0.865436 0.270417 0.437687 O\n0.393333 0.982957 0.109762 O\n0.307568 0.799533 0.365189 O\n0.808214 0.825216 0.095938 O\n0.191786 0.825216 0.595938 O\n0.311373 0.303051 0.123394 O\n0.208807 0.728616 0.856441 O\n0.933792 0.012398 0.391020 O\n0.688627 0.303051 0.623394 O\n0.791193 0.728616 0.356441 O\n0.606667 0.982957 0.609762 O\n0.468576 0.666198 0.243068 O\n0.989878 0.326971 0.756662 O\n0.556010 0.484113 0.941763 O\n0.631380 0.724379 0.558369 O\n0.134564 0.270417 0.937687 O\n0.151821 0.187079 0.636556 O\n0.531424 0.666198 0.743068 O\n0.678644 0.179895 0.914606 O\n0.848179 0.187079 0.136556 O\n",
"nsites": 44,
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"elements": [
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"chemical_system": "Li-Mn-O-P",
"density": 2.9134396512252008,
"density_atomic": 0.08183981075034219,
"volume": 537.6356518495007,
"volume_molar": 7.35844902961829,
"formula_full": "Li4 Mn4 P8 O28",
"formula_reduced": "LiMnP2O7",
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"energy": -337.60177583,
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"updated_at": "2021-11-28T01:35:42.984000Z",
"spacegroup": 7
},
{
"id": "mp-698567",
"created_at": "2022-09-04T14:42:18.051942Z",
"structure_string": "Cr1 Bi14 O24\n1.0\n8.894177 0.000000 0.000000\n-0.097975 8.896870 0.000000\n-4.332277 -4.330158 8.489607\nCr Bi O\n1 14 24\ndirect\n0.008262 0.041060 0.045338 Cr\n0.056177 0.870827 0.335783 Bi\n0.532017 0.945236 0.666795 Bi\n0.662807 0.660968 0.323863 Bi\n0.130619 0.726997 0.671770 Bi\n0.564106 0.784697 0.000859 Bi\n0.278386 0.474506 0.342006 Bi\n0.723238 0.534501 0.667543 Bi\n0.218302 0.559076 0.002083 Bi\n0.870462 0.283649 0.336319 Bi\n0.339674 0.342124 0.675705 Bi\n0.784080 0.438640 0.000201 Bi\n0.472140 0.060505 0.339101 Bi\n0.943851 0.133022 0.668028 Bi\n0.437134 0.214455 0.998876 Bi\n0.895006 0.853239 0.983800 O\n0.669626 0.001538 0.505539 O\n0.458928 0.765753 0.160726 O\n0.762345 0.703586 0.164602 O\n0.997661 0.832336 0.502955 O\n0.379291 0.889671 0.772001 O\n0.115644 0.619061 0.231905 O\n0.501241 0.672116 0.504682 O\n0.396106 0.462011 0.159961 O\n0.693415 0.403614 0.161291 O\n0.171437 0.508896 0.509828 O\n0.827511 0.503069 0.496595 O\n0.304814 0.601979 0.841340 O\n0.596803 0.537417 0.836370 O\n0.878433 0.173643 0.019008 O\n0.503926 0.333994 0.503932 O\n0.882932 0.382878 0.768800 O\n0.621477 0.114523 0.228803 O\n0.133303 0.117986 0.240024 O\n0.997119 0.166657 0.499400 O\n0.235499 0.301592 0.839325 O\n0.536333 0.237534 0.836587 O\n0.333121 0.996858 0.499383 O\n0.124473 0.028487 0.952272 O\n",
"nsites": 39,
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"elements": [
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],
"chemical_system": "Bi-Cr-O",
"density": 8.30956703261018,
"density_atomic": 0.05805424854658711,
"volume": 671.7854588834003,
"volume_molar": 10.373298958761612,
"formula_full": "Cr1 Bi14 O24",
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"formula_anonymous": "AB14C24",
"energy": -248.0883181,
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"spacegroup": 1
},
{
"id": "mp-1247132",
"created_at": "2022-09-04T14:42:19.128164Z",
"structure_string": "Ba12 Sc8 N16\n1.0\n6.489516 0.000000 0.000000\n0.000000 11.208666 0.000000\n0.000000 0.000000 10.451119\nBa Sc N\n12 8 16\ndirect\n0.617618 0.155665 0.414656 Ba\n0.882382 0.844335 0.414656 Ba\n0.617618 0.344335 0.085344 Ba\n0.882382 0.655665 0.085344 Ba\n0.382382 0.844335 0.585344 Ba\n0.117618 0.155665 0.585344 Ba\n0.382382 0.655665 0.914656 Ba\n0.117618 0.344335 0.914656 Ba\n0.750000 0.500000 0.410800 Ba\n0.750000 0.000000 0.089200 Ba\n0.250000 0.500000 0.589200 Ba\n0.250000 0.000000 0.910800 Ba\n0.750000 0.500000 0.740670 Sc\n0.750000 0.000000 0.759330 Sc\n0.250000 0.500000 0.259330 Sc\n0.250000 0.000000 0.240670 Sc\n0.661761 0.250000 0.750000 Sc\n0.838239 0.750000 0.750000 Sc\n0.338239 0.750000 0.250000 Sc\n0.161761 0.250000 0.250000 Sc\n0.862256 0.356826 0.631328 N\n0.637744 0.643174 0.631328 N\n0.862256 0.143174 0.868672 N\n0.637744 0.856826 0.868672 N\n0.137744 0.643174 0.368672 N\n0.362256 0.356826 0.368672 N\n0.137744 0.856826 0.131328 N\n0.362256 0.143174 0.131328 N\n0.518268 0.400079 0.838323 N\n0.981732 0.599921 0.838323 N\n0.518268 0.099921 0.661677 N\n0.981732 0.900079 0.661677 N\n0.481732 0.599921 0.161677 N\n0.018268 0.400079 0.161677 N\n0.481732 0.900079 0.338323 N\n0.018268 0.099921 0.338323 N\n",
"nsites": 36,
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"elements": [
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"Sc",
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],
"chemical_system": "Ba-N-Sc",
"density": 4.874742701564399,
"density_atomic": 0.04735583212784352,
"volume": 760.2020359987149,
"volume_molar": 12.716787963396802,
"formula_full": "Ba12 Sc8 N16",
"formula_reduced": "Ba3Sc2N4",
"formula_anonymous": "A2B3C4",
"energy": -247.5413805,
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},
{
"id": "mp-754096",
"created_at": "2022-09-04T14:42:19.136835Z",
"structure_string": "Li4 Ti2 Fe2 O8\n1.0\n-2.881956 -1.643346 2.367883\n2.889521 -1.678654 2.352406\n0.059560 7.143540 5.028001\nLi Ti Fe O\n4 2 2 8\ndirect\n0.500000 0.999867 0.247891 Li\n0.499997 0.999935 0.750761 Li\n0.999943 0.000180 0.001708 Li\n0.500089 0.500196 0.503161 Li\n0.499992 0.502359 0.998880 Ti\n0.000914 0.999926 0.498639 Ti\n0.999987 0.499768 0.253293 Fe\n0.999995 0.499911 0.751716 Fe\n0.499938 0.998693 0.999169 O\n0.499563 0.000180 0.499233 O\n0.499970 0.499445 0.227766 O\n0.999886 0.999806 0.268917 O\n0.499984 0.499696 0.769358 O\n0.999914 0.999981 0.729259 O\n0.999910 0.499742 0.999952 O\n0.999917 0.500314 0.500292 O\n",
"nsites": 16,
"nelements": 4,
"elements": [
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"Ti",
"Fe",
"O"
],
"chemical_system": "Fe-Li-O-Ti",
"density": 4.144518428539949,
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"volume": 145.51265782289136,
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"formula_full": "Li4 Ti2 Fe2 O8",
"formula_reduced": "Li2TiFeO4",
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{
"id": "mp-1103177",
"created_at": "2022-09-04T14:42:19.148538Z",
"structure_string": "Fe4 Se8\n1.0\n5.788550 0.000000 0.000000\n0.000000 5.788550 0.000000\n0.000000 0.000000 5.788550\nFe Se\n4 8\ndirect\n0.500000 0.500000 0.000000 Fe\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.000000 0.000000 0.000000 Fe\n0.125130 0.874870 0.374870 Se\n0.874870 0.374870 0.125130 Se\n0.374870 0.125130 0.874870 Se\n0.625130 0.625130 0.625130 Se\n0.874870 0.125130 0.625130 Se\n0.125130 0.625130 0.874870 Se\n0.625130 0.874870 0.125130 Se\n0.374870 0.374870 0.374870 Se\n",
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"formula_full": "Fe4 Se8",
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"spacegroup": 205
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{
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"created_at": "2022-09-04T14:42:19.148629Z",
"structure_string": "Zr6 Br2\n1.0\n3.090305 -5.352564 0.000000\n3.090305 5.352564 0.000000\n0.000000 0.000000 5.404110\nZr Br\n6 2\ndirect\n0.162078 0.324156 0.250000 Zr\n0.675844 0.837922 0.250000 Zr\n0.162078 0.837922 0.250000 Zr\n0.837922 0.675844 0.750000 Zr\n0.324156 0.162078 0.750000 Zr\n0.837922 0.162078 0.750000 Zr\n0.333333 0.666667 0.750000 Br\n0.666667 0.333333 0.250000 Br\n",
"nsites": 8,
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],
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"volume": 178.77936462831642,
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"formula_full": "Zr6 Br2",
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{
"id": "mp-1193025",
"created_at": "2022-09-04T14:42:19.214587Z",
"structure_string": "K4 Zn4 I12 O8\n1.0\n7.742249 0.000000 0.000000\n0.000000 9.792159 0.000000\n0.000000 0.000000 14.498605\nK Zn I O\n4 4 12 8\ndirect\n0.883012 0.466704 0.089305 K\n0.383012 0.033296 0.910695 K\n0.116988 0.966704 0.410695 K\n0.616988 0.533296 0.589305 K\n0.318289 0.463288 0.909907 Zn\n0.818289 0.036712 0.090093 Zn\n0.681711 0.963288 0.590093 Zn\n0.181711 0.536712 0.409907 Zn\n0.347740 0.331814 0.759940 I\n0.847740 0.168186 0.240060 I\n0.652260 0.831814 0.740060 I\n0.152260 0.668186 0.259940 I\n0.395780 0.346478 0.062312 I\n0.895780 0.153522 0.937688 I\n0.604220 0.846478 0.437688 I\n0.104220 0.653522 0.562312 I\n0.166579 0.691481 0.919320 I\n0.666579 0.808519 0.080680 I\n0.833421 0.191481 0.580680 I\n0.333421 0.308519 0.419320 I\n0.716404 0.523608 0.879291 O\n0.216404 0.976392 0.120709 O\n0.283596 0.023608 0.620709 O\n0.783596 0.476392 0.379291 O\n0.783027 0.486108 0.806531 O\n0.283027 0.013892 0.193469 O\n0.216973 0.986108 0.693469 O\n0.716973 0.513892 0.306531 O\n",
"nsites": 28,
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"volume": 1099.1875721712197,
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"formula_full": "K4 Zn4 I12 O8",
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{
"id": "mp-1208535",
"created_at": "2022-09-04T14:42:17.958719Z",
"structure_string": "Tb4 Ga18 Ir6\n1.0\n3.803386 -6.583409 0.000000\n3.803386 6.583409 0.000000\n0.000000 0.000000 9.516334\nTb Ga Ir\n4 18 6\ndirect\n0.997099 0.667865 0.250000 Tb\n0.002901 0.332135 0.750000 Tb\n0.667865 0.997099 0.250000 Tb\n0.332135 0.002901 0.750000 Tb\n0.127022 0.127022 0.250000 Ga\n0.872978 0.872978 0.750000 Ga\n0.999403 0.333789 0.079833 Ga\n0.000597 0.666211 0.920167 Ga\n0.000597 0.666211 0.579833 Ga\n0.333789 0.999403 0.420167 Ga\n0.999403 0.333789 0.420167 Ga\n0.666211 0.000597 0.579833 Ga\n0.666211 0.000597 0.920167 Ga\n0.333789 0.999403 0.079833 Ga\n0.332944 0.332944 0.563363 Ga\n0.667056 0.667056 0.436637 Ga\n0.667056 0.667056 0.063363 Ga\n0.332944 0.332944 0.936637 Ga\n0.338698 0.545561 0.250000 Ga\n0.661302 0.454439 0.750000 Ga\n0.545561 0.338698 0.250000 Ga\n0.454439 0.661302 0.750000 Ga\n0.671427 0.328573 0.000000 Ir\n0.328573 0.671427 0.000000 Ir\n0.328573 0.671427 0.500000 Ir\n0.671427 0.328573 0.500000 Ir\n0.000000 0.000000 0.000000 Ir\n0.000000 0.000000 0.500000 Ir\n",
"nsites": 28,
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"formula_full": "Tb4 Ga18 Ir6",
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"spacegroup": 63
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{
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"structure_string": "Pr3 Dy1 Fe34\n1.0\n4.270482 2.474419 4.170762\n-4.270482 2.474419 4.170762\n0.000000 -9.853291 8.315277\nPr Dy Fe\n3 1 34\ndirect\n0.659560 0.659560 0.829410 Pr\n0.341679 0.341679 0.170938 Pr\n0.340215 0.340215 0.670454 Pr\n0.660852 0.660852 0.330329 Dy\n0.288546 0.711274 0.000795 Fe\n0.293125 0.708321 0.498500 Fe\n0.708883 0.998885 0.146952 Fe\n0.710691 0.000996 0.643885 Fe\n0.997972 0.292282 0.354236 Fe\n0.999122 0.289215 0.855456 Fe\n0.292282 0.997972 0.354236 Fe\n0.289215 0.999122 0.855456 Fe\n0.998885 0.708883 0.146952 Fe\n0.000996 0.710691 0.643885 Fe\n0.711274 0.288546 0.000795 Fe\n0.708321 0.293125 0.498500 Fe\n0.903087 0.903087 0.450868 Fe\n0.904060 0.904060 0.952119 Fe\n0.095417 0.095417 0.048873 Fe\n0.095715 0.095715 0.547215 Fe\n0.998924 0.998924 0.250683 Fe\n0.999950 0.999950 0.749725 Fe\n0.999241 0.500842 0.498835 Fe\n0.999808 0.500020 0.000705 Fe\n0.500020 0.999808 0.000705 Fe\n0.500842 0.999241 0.498835 Fe\n0.343628 0.343628 0.421809 Fe\n0.341030 0.341030 0.922764 Fe\n0.343587 0.843963 0.172053 Fe\n0.341285 0.845376 0.669736 Fe\n0.843963 0.343587 0.172053 Fe\n0.845376 0.341285 0.669736 Fe\n0.658655 0.658655 0.079225 Fe\n0.658062 0.658062 0.575438 Fe\n0.658119 0.154471 0.329163 Fe\n0.658447 0.154695 0.829759 Fe\n0.154471 0.658119 0.329163 Fe\n0.154695 0.658447 0.829759 Fe\n",
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],
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"updated_at": "2021-11-28T01:35:42.548000Z",
"spacegroup": 8
},
{
"id": "mp-1522205",
"created_at": "2022-09-04T14:42:17.972741Z",
"structure_string": "K1 Sm1 Ni4 O12\n1.0\n0.000000 3.811703 3.852002\n0.000000 -3.811703 3.852002\n7.634810 0.000000 0.000000\nK Sm Ni O\n1 1 4 12\ndirect\n0.009602 0.009602 -0.000000 K\n0.487504 0.487504 0.500000 Sm\n0.501774 0.996931 0.753279 Ni\n0.501774 0.996931 0.246721 Ni\n0.996931 0.501774 0.246721 Ni\n0.996931 0.501774 0.753279 Ni\n0.738071 0.260771 0.728442 O\n0.260771 0.738071 0.728442 O\n0.260771 0.738071 0.271558 O\n0.738071 0.260771 0.271558 O\n0.724191 0.724191 0.715311 O\n0.272632 0.272632 0.745374 O\n0.272632 0.272632 0.254626 O\n0.724191 0.724191 0.284689 O\n0.517456 0.986213 -0.000000 O\n0.485609 0.026974 0.500000 O\n0.986213 0.517456 -0.000000 O\n0.026974 0.485609 0.500000 O\n",
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"elements": [
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],
"chemical_system": "K-Ni-O-Sm",
"density": 4.564092233643219,
"density_atomic": 0.08028579605429202,
"volume": 224.19905991624944,
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"formula_full": "K1 Sm1 Ni4 O12",
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},
{
"id": "mp-1203956",
"created_at": "2022-09-04T14:42:17.974894Z",
"structure_string": "Mn4 Sn4 H64 C24 S12 O44\n1.0\n10.052437 0.000000 0.000000\n0.000000 10.836910 0.000000\n-1.789229 0.000000 16.087479\nMn Sn H C S O\n4 4 64 24 12 44\ndirect\n0.899311 0.727938 0.801637 Mn\n0.100689 0.227938 0.698363 Mn\n0.100689 0.272062 0.198363 Mn\n0.899311 0.772062 0.301637 Mn\n0.314248 0.748453 0.582334 Sn\n0.685752 0.248453 0.917666 Sn\n0.685752 0.251547 0.417666 Sn\n0.314248 0.751547 0.082334 Sn\n0.807626 0.974449 0.822641 H\n0.192374 0.474449 0.677359 H\n0.192374 0.025551 0.177359 H\n0.807626 0.525551 0.322641 H\n0.964518 0.963252 0.850606 H\n0.035482 0.463252 0.649394 H\n0.035482 0.036748 0.149394 H\n0.964518 0.536748 0.350606 H\n0.009734 0.772095 0.962369 H\n0.990266 0.272095 0.537631 H\n0.990266 0.227905 0.037631 H\n0.009734 0.727905 0.462369 H\n0.901773 0.666876 0.976961 H\n0.098227 0.166876 0.523039 H\n0.098227 0.333124 0.023039 H\n0.901773 0.833124 0.476961 H\n0.645422 0.668923 0.861064 H\n0.354578 0.168923 0.638936 H\n0.354578 0.331077 0.138936 H\n0.645422 0.831077 0.361064 H\n0.611950 0.729395 0.772601 H\n0.388050 0.229395 0.727399 H\n0.388050 0.270605 0.227399 H\n0.611950 0.770605 0.272601 H\n0.016863 0.494608 0.780903 H\n0.983137 0.994608 0.719097 H\n0.983137 0.505392 0.219097 H\n0.016863 0.005392 0.280903 H\n0.944649 0.487646 0.863788 H\n0.055351 0.987646 0.636212 H\n0.055351 0.512354 0.136212 H\n0.944649 0.012354 0.363788 H\n0.856183 0.656091 0.632919 H\n0.143817 0.156091 0.867081 H\n0.143817 0.343909 0.367081 H\n0.856183 0.843909 0.132919 H\n0.829984 0.800850 0.629803 H\n0.170016 0.300850 0.870197 H\n0.170016 0.199150 0.370197 H\n0.829984 0.699150 0.129803 H\n0.389938 0.005445 0.405912 H\n0.610062 0.505445 0.094088 H\n0.610062 0.994555 0.594088 H\n0.389938 0.494555 0.905912 H\n0.283503 0.948074 0.776814 H\n0.716497 0.448074 0.723186 H\n0.716497 0.051926 0.223186 H\n0.283503 0.551926 0.276814 H\n0.354191 0.817262 0.831081 H\n0.645809 0.317262 0.668919 H\n0.645809 0.182738 0.168919 H\n0.354191 0.682738 0.331081 H\n0.267637 0.376039 0.520473 H\n0.732363 0.876039 0.979527 H\n0.732363 0.623961 0.479527 H\n0.267637 0.123961 0.020473 H\n0.373324 0.470191 0.465647 H\n0.626676 0.970191 0.034353 H\n0.626676 0.529809 0.534353 H\n0.373324 0.029809 0.965647 H\n0.274435 0.889456 0.366309 H\n0.725565 0.389456 0.133691 H\n0.725565 0.110544 0.633691 H\n0.274435 0.610544 0.866309 H\n0.314855 0.851842 0.769311 C\n0.685145 0.351842 0.730689 C\n0.685145 0.148158 0.230689 C\n0.314855 0.648158 0.269311 C\n0.186975 0.781297 0.741025 C\n0.813025 0.281297 0.758975 C\n0.813025 0.218703 0.258975 C\n0.186975 0.718703 0.241025 C\n0.299366 0.471479 0.511125 C\n0.700634 0.971479 0.988875 C\n0.700634 0.528521 0.488875 C\n0.299366 0.028521 0.011125 C\n0.177015 0.541814 0.472001 C\n0.822985 0.041814 0.027999 C\n0.822985 0.458186 0.527999 C\n0.177015 0.958186 0.972001 C\n0.330822 0.926226 0.423128 C\n0.669178 0.426226 0.076872 C\n0.669178 0.073774 0.576872 C\n0.330822 0.573774 0.923128 C\n0.225870 0.974484 0.476021 C\n0.774130 0.474484 0.023979 C\n0.774130 0.025516 0.523979 C\n0.225870 0.525516 0.976021 C\n0.447995 0.848730 0.701917 S\n0.552005 0.348730 0.798083 S\n0.552005 0.151270 0.298083 S\n0.447995 0.651270 0.201917 S\n0.377987 0.529525 0.610164 S\n0.622013 0.029525 0.889836 S\n0.622013 0.470475 0.389836 S\n0.377987 0.970475 0.110164 S\n0.447551 0.809978 0.468437 S\n0.552449 0.309978 0.031563 S\n0.552449 0.190022 0.531563 S\n0.447551 0.690022 0.968437 S\n0.160572 0.742436 0.665822 O\n0.839428 0.242436 0.834178 O\n0.839428 0.257564 0.334178 O\n0.160572 0.757564 0.165822 O\n0.108187 0.765462 0.795387 O\n0.891813 0.265462 0.704613 O\n0.891813 0.234538 0.204613 O\n0.108187 0.734538 0.295387 O\n0.155872 0.653046 0.496662 O\n0.844128 0.153046 0.003338 O\n0.844128 0.346954 0.503338 O\n0.155872 0.846954 0.996662 O\n0.102217 0.488127 0.415771 O\n0.897783 0.988127 0.084229 O\n0.897783 0.511873 0.584229 O\n0.102217 0.011873 0.915771 O\n0.198789 0.914435 0.541117 O\n0.801211 0.414435 0.958883 O\n0.801211 0.085565 0.458883 O\n0.198789 0.585565 0.041117 O\n0.165367 0.072296 0.452391 O\n0.834633 0.572296 0.047609 O\n0.834633 0.927704 0.547609 O\n0.165367 0.427704 0.952391 O\n0.891471 0.937313 0.806539 O\n0.108529 0.437313 0.693461 O\n0.108529 0.062687 0.193461 O\n0.891471 0.562687 0.306539 O\n0.925064 0.732654 0.937951 O\n0.074936 0.232654 0.562049 O\n0.074936 0.267346 0.062049 O\n0.925064 0.767346 0.437951 O\n0.684752 0.691718 0.810772 O\n0.315248 0.191718 0.689228 O\n0.315248 0.308282 0.189228 O\n0.684752 0.808282 0.310772 O\n0.942901 0.527989 0.809597 O\n0.057099 0.027989 0.690403 O\n0.057099 0.472011 0.190403 O\n0.942901 0.972011 0.309597 O\n0.831529 0.727881 0.666315 O\n0.168471 0.227881 0.833685 O\n0.168471 0.272119 0.333685 O\n0.831529 0.772119 0.166315 O\n",
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],
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"formula_full": "Mn4 Sn4 H64 C24 S12 O44",
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}
]
}