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{
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{
"id": "mp-18907",
"created_at": "2022-09-04T14:42:37.777551Z",
"structure_string": "Ca4 Mn2 Al2 O10\n1.0\n5.083947 0.000000 -1.669100\n-0.599995 5.277162 -1.827537\n-0.067348 -0.097179 8.372063\nCa Mn Al O\n4 2 2 10\ndirect\n0.122118 0.641693 0.223332 Ca\n0.398741 0.918354 0.776667 Ca\n0.898786 0.358307 0.776668 Ca\n0.622074 0.081646 0.223333 Ca\n0.498999 0.500000 0.000000 Mn\n0.998982 0.000000 0.000000 Mn\n0.287193 0.323235 0.500011 Al\n0.787182 0.676765 0.499989 Al\n0.619634 0.395399 0.500005 O\n0.119630 0.604601 0.499995 O\n0.614458 0.721760 0.297166 O\n0.317293 0.278240 0.702835 O\n0.114478 0.075425 0.297190 O\n0.817287 0.924575 0.702810 O\n0.236270 0.739237 0.970875 O\n0.265396 0.260763 0.029125 O\n0.765426 0.268392 0.029174 O\n0.736253 0.731608 0.970826 O\n",
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"elements": [
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"formula_full": "Ca4 Mn2 Al2 O10",
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"updated_at": "2021-11-28T01:36:03.669000Z",
"spacegroup": 46
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{
"id": "mp-1203382",
"created_at": "2022-09-04T14:42:23.723021Z",
"structure_string": "Sn4 W6 Cl28\n1.0\n4.864686 -8.425884 0.000000\n4.864686 8.425884 0.000000\n0.000000 0.000000 12.525390\nSn W Cl\n4 6 28\ndirect\n0.333333 0.666667 0.303355 Sn\n0.666667 0.333333 0.803355 Sn\n0.000000 0.000000 0.254863 Sn\n0.000000 0.000000 0.754863 Sn\n0.853395 0.410474 0.338331 W\n0.589526 0.442921 0.338331 W\n0.557079 0.146605 0.338331 W\n0.146605 0.589526 0.838331 W\n0.410474 0.557079 0.838331 W\n0.442921 0.853395 0.838331 W\n0.666667 0.333333 0.191909 Cl\n0.333333 0.666667 0.691909 Cl\n0.758612 0.202400 0.471475 Cl\n0.797600 0.556211 0.471475 Cl\n0.443789 0.241388 0.471475 Cl\n0.241388 0.797600 0.971475 Cl\n0.202400 0.443789 0.971475 Cl\n0.556211 0.758612 0.971475 Cl\n0.976194 0.300070 0.226791 Cl\n0.699930 0.676123 0.226791 Cl\n0.323877 0.023806 0.226791 Cl\n0.023806 0.699930 0.726791 Cl\n0.300070 0.323877 0.726791 Cl\n0.676123 0.976194 0.726791 Cl\n0.099223 0.504713 0.448572 Cl\n0.495287 0.594510 0.448572 Cl\n0.405490 0.900777 0.448572 Cl\n0.900777 0.495287 0.948572 Cl\n0.504713 0.405490 0.948572 Cl\n0.594510 0.099223 0.948572 Cl\n0.014779 0.650446 0.239195 Cl\n0.349554 0.364333 0.239195 Cl\n0.635667 0.985221 0.239195 Cl\n0.985221 0.349554 0.739195 Cl\n0.650446 0.635667 0.739195 Cl\n0.364333 0.014779 0.739195 Cl\n0.000000 0.000000 0.062022 Cl\n0.000000 0.000000 0.562022 Cl\n",
"nsites": 38,
"nelements": 3,
"elements": [
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"W",
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],
"chemical_system": "Cl-Sn-W",
"density": 4.157056972651408,
"density_atomic": 0.03700769657247627,
"volume": 1026.8134339455685,
"volume_molar": 16.272671140734673,
"formula_full": "Sn4 W6 Cl28",
"formula_reduced": "Sn2W3Cl14",
"formula_anonymous": "A2B3C14",
"energy": -196.16120511,
"energy_per_atom": -5.162136976578947,
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"updated_at": "2021-11-28T01:35:47.258000Z",
"spacegroup": 173
},
{
"id": "mp-1225947",
"created_at": "2022-09-04T14:42:25.892957Z",
"structure_string": "Hg4 C6 I10 N2\n1.0\n8.631939 7.666724 0.000000\n-8.631939 7.666724 0.000000\n0.000000 0.033161 7.928162\nHg C I N\n4 6 10 2\ndirect\n0.182282 0.318774 0.337523 Hg\n0.682295 0.820856 0.340002 Hg\n0.820856 0.682295 0.840002 Hg\n0.318774 0.182282 0.837523 Hg\n0.752250 0.256635 0.436796 C\n0.256635 0.752250 0.936796 C\n0.880773 0.131649 0.587908 C\n0.131649 0.880773 0.087908 C\n0.688379 0.318192 0.366062 C\n0.318192 0.688379 0.866062 C\n0.583029 0.419286 0.260023 I\n0.419286 0.583029 0.760023 I\n0.119000 0.244577 0.959975 I\n0.754386 0.880955 0.958560 I\n0.880955 0.754386 0.458560 I\n0.244577 0.119000 0.459975 I\n0.145777 0.539824 0.344155 I\n0.463452 0.864331 0.350112 I\n0.864331 0.463452 0.850112 I\n0.539824 0.145777 0.844155 I\n0.819635 0.191265 0.514054 N\n0.191265 0.819635 0.014054 N\n",
"nsites": 22,
"nelements": 4,
"elements": [
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"I",
"N"
],
"chemical_system": "C-Hg-I-N",
"density": 3.43624948794433,
"density_atomic": 0.020965343278214085,
"volume": 1049.3508123409106,
"volume_molar": 28.724264993351404,
"formula_full": "Hg4 C6 I10 N2",
"formula_reduced": "Hg2C3I5N",
"formula_anonymous": "AB2C3D5",
"energy": -85.00017019,
"energy_per_atom": -3.863644099545455,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:35:43.158000Z",
"spacegroup": 9
},
{
"id": "mp-649130",
"created_at": "2022-09-04T14:42:25.955131Z",
"structure_string": "Al2 Se2 Cl14\n1.0\n6.863452 0.000000 0.000000\n1.079440 8.662358 0.000000\n2.863270 0.399662 9.786701\nAl Se Cl\n2 2 14\ndirect\n0.197254 0.964569 0.520889 Al\n0.451726 0.392456 0.939984 Al\n0.772122 0.515924 0.302921 Se\n0.999517 0.010273 0.987069 Se\n0.889247 0.915106 0.562641 Cl\n0.391063 0.760524 0.430552 Cl\n0.263485 0.155836 0.377856 Cl\n0.668822 0.360358 0.468962 Cl\n0.481926 0.580269 0.792962 Cl\n0.136806 0.332308 0.998111 Cl\n0.034581 0.593470 0.336403 Cl\n0.020763 0.452511 0.649855 Cl\n0.887553 0.800815 0.946886 Cl\n0.258086 0.905756 0.056128 Cl\n0.785834 0.049166 0.187905 Cl\n0.659243 0.190110 0.866867 Cl\n0.506018 0.468680 0.124510 Cl\n0.272753 0.012069 0.707698 Cl\n",
"nsites": 18,
"nelements": 3,
"elements": [
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"Se",
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],
"chemical_system": "Al-Cl-Se",
"density": 2.021181659015016,
"density_atomic": 0.03093552251496742,
"volume": 581.8553732619556,
"volume_molar": 19.466749776365763,
"formula_full": "Al2 Se2 Cl14",
"formula_reduced": "AlSeCl7",
"formula_anonymous": "ABC7",
"energy": -62.09527289,
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"updated_at": "2021-11-28T01:35:47.003000Z",
"spacegroup": 1
},
{
"id": "mp-1218436",
"created_at": "2022-09-04T14:42:25.999358Z",
"structure_string": "Sr1 Al1 Si5 N7 O2\n1.0\n4.937422 0.000000 0.000000\n2.429727 6.355899 0.000000\n2.404008 0.942757 6.358656\nSr Al Si N O\n1 1 5 7 2\ndirect\n0.279913 0.010442 0.995554 Sr\n0.825124 0.527209 0.147140 Al\n0.325482 0.332794 0.332227 Si\n0.989510 0.660757 0.660780 Si\n0.501671 0.468479 0.854727 Si\n0.816339 0.144170 0.531795 Si\n0.485143 0.859379 0.479743 Si\n0.692876 0.297063 0.315453 N\n0.309791 0.690291 0.687980 N\n0.239839 0.443842 0.098917 N\n0.760112 0.567495 0.889517 N\n0.215379 0.100899 0.443733 N\n0.767877 0.895123 0.551515 N\n0.629721 0.228422 0.769336 N\n0.077267 0.499759 0.493246 O\n0.615056 0.773877 0.248336 O\n",
"nsites": 16,
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"elements": [
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"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Sr",
"density": 3.2044356970207217,
"density_atomic": 0.0801820982624024,
"volume": 199.54578823366168,
"volume_molar": 7.51058015505164,
"formula_full": "Sr1 Al1 Si5 N7 O2",
"formula_reduced": "SrAlSi5N7O2",
"formula_anonymous": "ABC2D5E7",
"energy": -129.3137957,
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"updated_at": "2021-11-28T01:35:44.224000Z",
"spacegroup": 1
},
{
"id": "mp-532016",
"created_at": "2022-09-04T14:42:26.061684Z",
"structure_string": "Ca12 Al14 O33\n1.0\n10.449521 0.000000 0.000000\n-3.422317 9.884604 0.000000\n-3.566569 -4.901450 8.535489\nCa Al O\n12 14 33\ndirect\n0.455531 0.746500 0.699140 Ca\n0.755828 0.611357 0.362053 Ca\n0.136343 0.391894 0.250933 Ca\n0.750596 0.134996 0.885749 Ca\n0.361537 0.107321 0.746559 Ca\n0.803534 0.746744 0.051926 Ca\n0.249104 0.884089 0.140555 Ca\n0.613744 0.862996 0.250727 Ca\n0.110568 0.246827 0.859075 Ca\n0.876743 0.644536 0.757456 Ca\n0.640802 0.251816 0.392251 Ca\n0.256214 0.365968 0.614645 Ca\n0.373944 0.248213 0.125959 Al\n0.125092 0.748539 0.375105 Al\n0.751094 0.874379 0.622939 Al\n0.460787 0.460511 0.964899 Al\n0.001829 0.037306 0.002032 Al\n0.001133 0.536025 0.001097 Al\n0.966178 0.963740 0.460957 Al\n0.624870 0.375068 0.751586 Al\n0.497985 0.996450 0.535314 Al\n0.248455 0.624543 0.874119 Al\n0.536937 0.499734 0.499852 Al\n0.038450 0.502414 0.503108 Al\n0.876848 0.126666 0.252075 Al\n0.500989 0.001736 0.038615 Al\n0.705874 0.681184 0.572361 O\n0.871556 0.498517 0.508084 O\n0.524255 0.401449 0.313955 O\n0.361095 0.485337 0.484224 O\n0.094098 0.581073 0.392891 O\n0.984397 0.795036 0.399168 O\n0.595390 0.907453 0.617390 O\n0.310621 0.914667 0.515610 O\n0.913650 0.121551 0.098763 O\n0.380228 0.287947 0.977080 O\n0.508264 0.011629 0.878657 O\n0.185857 0.210217 0.092946 O\n0.108786 0.701434 0.190311 O\n0.796883 0.896856 0.482022 O\n0.996821 0.364171 0.991331 O\n0.909250 0.018531 0.813101 O\n0.476929 0.374507 0.796114 O\n0.814227 0.520250 0.908674 O\n0.596088 0.185709 0.705921 O\n0.015567 0.877552 0.005718 O\n0.621451 0.626063 0.135901 O\n0.090363 0.613612 0.904172 O\n0.882705 0.975562 0.287824 O\n0.289467 0.476553 0.885167 O\n0.404778 0.814293 0.020382 O\n0.613095 0.404341 0.592616 O\n0.131046 0.133762 0.627605 O\n0.504642 0.999294 0.371316 O\n0.213319 0.592568 0.686836 O\n0.640391 0.721154 0.840343 O\n0.021701 0.313435 0.412032 O\n0.687419 0.094713 0.210883 O\n0.405492 0.091113 0.115813 O\n",
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"formula_full": "Ca12 Al14 O33",
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"energy": -442.54657098,
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"updated_at": "2021-11-28T01:35:45.691000Z",
"spacegroup": 1
},
{
"id": "mp-1157332",
"created_at": "2022-09-04T14:42:26.217877Z",
"structure_string": "Y8 V12 Si12 O48\n1.0\n-6.228977 6.228977 6.228977\n6.228977 -6.228977 6.228977\n6.228977 6.228977 -6.228977\nY V Si O\n8 12 12 48\ndirect\n0.000000 0.000000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.000000 Y\n0.000000 0.500000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.500000 Y\n0.500000 0.500000 0.500000 Y\n0.875000 0.625000 0.250000 V\n0.625000 0.250000 0.875000 V\n0.875000 0.750000 0.625000 V\n0.750000 0.625000 0.875000 V\n0.250000 0.875000 0.625000 V\n0.625000 0.875000 0.750000 V\n0.125000 0.375000 0.750000 V\n0.375000 0.750000 0.125000 V\n0.125000 0.250000 0.375000 V\n0.250000 0.375000 0.125000 V\n0.750000 0.125000 0.375000 V\n0.375000 0.125000 0.250000 V\n0.125000 0.875000 0.250000 Si\n0.250000 0.125000 0.875000 Si\n0.750000 0.375000 0.625000 Si\n0.625000 0.375000 0.250000 Si\n0.625000 0.750000 0.375000 Si\n0.375000 0.625000 0.750000 Si\n0.125000 0.750000 0.875000 Si\n0.750000 0.875000 0.125000 Si\n0.875000 0.250000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.250000 0.625000 0.375000 Si\n0.875000 0.125000 0.750000 Si\n0.481442 0.371520 0.277022 O\n0.295581 0.890078 0.018558 O\n0.609922 0.905503 0.128480 O\n0.594497 0.204419 0.222978 O\n0.128480 0.018558 0.222978 O\n0.204419 0.222978 0.594497 O\n0.204419 0.481442 0.609922 O\n0.222978 0.594497 0.204419 O\n0.371520 0.594497 0.890078 O\n0.905503 0.277022 0.295581 O\n0.277022 0.295581 0.905503 O\n0.222978 0.128480 0.018558 O\n0.481442 0.609922 0.204419 O\n0.890078 0.371520 0.594497 O\n0.018558 0.222978 0.128480 O\n0.609922 0.204419 0.481442 O\n0.594497 0.890078 0.371520 O\n0.018558 0.295581 0.890078 O\n0.905503 0.128480 0.609922 O\n0.628480 0.405503 0.109922 O\n0.371520 0.277022 0.481442 O\n0.277022 0.481442 0.371520 O\n0.890078 0.018558 0.295581 O\n0.295581 0.905503 0.277022 O\n0.518558 0.628480 0.722978 O\n0.704419 0.109922 0.981442 O\n0.390078 0.094497 0.871520 O\n0.405503 0.795581 0.777022 O\n0.871520 0.981442 0.777022 O\n0.795581 0.777022 0.405503 O\n0.795581 0.518558 0.390078 O\n0.777022 0.405503 0.795581 O\n0.704419 0.094497 0.722978 O\n0.109922 0.981442 0.704419 O\n0.722978 0.518558 0.628480 O\n0.628480 0.722978 0.518558 O\n0.871520 0.390078 0.094497 O\n0.094497 0.871520 0.390078 O\n0.981442 0.704419 0.109922 O\n0.405503 0.109922 0.628480 O\n0.390078 0.795581 0.518558 O\n0.981442 0.777022 0.871520 O\n0.109922 0.628480 0.405503 O\n0.518558 0.390078 0.795581 O\n0.777022 0.871520 0.981442 O\n0.722978 0.704419 0.094497 O\n0.094497 0.722978 0.704419 O\n0.128480 0.609922 0.905503 O\n",
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"formula_full": "Y8 V12 Si12 O48",
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},
{
"id": "mp-1518637",
"created_at": "2022-09-04T14:42:26.808911Z",
"structure_string": "Sr1 Ca1 Eu1 Sb1 O6\n1.0\n-0.000000 -4.167481 -4.167481\n4.167481 -0.000000 -4.167481\n4.167481 -4.167481 0.000000\nSr Ca Eu Sb O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Sr\n0.000000 0.000000 0.000000 Ca\n0.750000 0.750000 0.750000 Eu\n0.500000 0.500000 0.500000 Sb\n0.735485 0.264515 0.264515 O\n0.264515 0.735485 0.735485 O\n0.735485 0.264515 0.735485 O\n0.264515 0.735485 0.264515 O\n0.735485 0.735485 0.264515 O\n0.264515 0.264515 0.735485 O\n",
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"volume": 144.76076889436433,
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"formula_full": "Sr1 Ca1 Eu1 Sb1 O6",
"formula_reduced": "SrCaEuSbO6",
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