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{
"id": "mp-723109",
"created_at": "2022-09-04T14:48:07.474280Z",
"structure_string": "Be4 H56 I16 O72\n1.0\n7.887940 0.000000 0.000000\n0.000000 8.655217 0.000000\n0.000000 0.000000 24.874926\nBe H I O\n4 56 16 72\ndirect\n0.298059 0.881302 0.750000 Be\n0.798059 0.618698 0.750000 Be\n0.701941 0.118698 0.250000 Be\n0.201941 0.381302 0.250000 Be\n0.851649 0.109496 0.832027 H\n0.351649 0.390504 0.667973 H\n0.148351 0.890504 0.332027 H\n0.648351 0.609496 0.167973 H\n0.148351 0.890504 0.167973 H\n0.648351 0.609496 0.332027 H\n0.851649 0.109496 0.667973 H\n0.351649 0.390504 0.832027 H\n0.090989 0.052774 0.717376 H\n0.590989 0.447226 0.782624 H\n0.909011 0.947226 0.217376 H\n0.409011 0.552774 0.282624 H\n0.909011 0.947226 0.282624 H\n0.409011 0.552774 0.217376 H\n0.090989 0.052774 0.782624 H\n0.590989 0.447226 0.717376 H\n0.541623 0.999459 0.782695 H\n0.041623 0.500541 0.717305 H\n0.458377 0.000541 0.282695 H\n0.958377 0.499459 0.217305 H\n0.458377 0.000541 0.217305 H\n0.958377 0.499459 0.282695 H\n0.541623 0.999459 0.717305 H\n0.041623 0.500541 0.782695 H\n0.175564 0.788191 0.671245 H\n0.675564 0.711809 0.828755 H\n0.824436 0.211809 0.171245 H\n0.324436 0.288191 0.328755 H\n0.824436 0.211809 0.328755 H\n0.324436 0.288191 0.171245 H\n0.175564 0.788191 0.828755 H\n0.675564 0.711809 0.671245 H\n0.375934 0.771808 0.666454 H\n0.875934 0.728192 0.833546 H\n0.624066 0.228192 0.166454 H\n0.124066 0.271808 0.333546 H\n0.624066 0.228192 0.333546 H\n0.124066 0.271808 0.166454 H\n0.375934 0.771808 0.833546 H\n0.875934 0.728192 0.666454 H\n0.488876 0.646085 0.599218 H\n0.988876 0.853915 0.900782 H\n0.511124 0.353915 0.099218 H\n0.011124 0.146085 0.400782 H\n0.511124 0.353915 0.400782 H\n0.011124 0.146085 0.099218 H\n0.488876 0.646085 0.900782 H\n0.988876 0.853915 0.599218 H\n0.542322 0.823809 0.597299 H\n0.042322 0.676191 0.902701 H\n0.457678 0.176191 0.097299 H\n0.957678 0.323809 0.402701 H\n0.457678 0.176191 0.402701 H\n0.957678 0.323809 0.097299 H\n0.542322 0.823809 0.902701 H\n0.042322 0.676191 0.597299 H\n0.034767 0.291593 0.883446 I\n0.534767 0.208407 0.616554 I\n0.965233 0.708407 0.383446 I\n0.465233 0.791593 0.116554 I\n0.965233 0.708407 0.116554 I\n0.465233 0.791593 0.383446 I\n0.034767 0.291593 0.616554 I\n0.534767 0.208407 0.883446 I\n0.265168 0.520185 0.992435 I\n0.765168 0.979815 0.507565 I\n0.734832 0.479815 0.492435 I\n0.234832 0.020185 0.007565 I\n0.734832 0.479815 0.007565 I\n0.234832 0.020185 0.492435 I\n0.265168 0.520185 0.507565 I\n0.765168 0.979815 0.992435 I\n0.821506 0.371315 0.883180 O\n0.321506 0.128685 0.616820 O\n0.178494 0.628685 0.383180 O\n0.678494 0.871315 0.116820 O\n0.178494 0.628685 0.116820 O\n0.678494 0.871315 0.383180 O\n0.821506 0.371315 0.616820 O\n0.321506 0.128685 0.883180 O\n0.139252 0.413364 0.833438 O\n0.639252 0.086636 0.666562 O\n0.860748 0.586636 0.333438 O\n0.360748 0.913364 0.166562 O\n0.860748 0.586636 0.166562 O\n0.360748 0.913364 0.333438 O\n0.139252 0.413364 0.666562 O\n0.639252 0.086636 0.833438 O\n0.978448 0.128344 0.830902 O\n0.478448 0.371656 0.669098 O\n0.021552 0.871656 0.330902 O\n0.521552 0.628344 0.169098 O\n0.021552 0.871656 0.169098 O\n0.521552 0.628344 0.330902 O\n0.978448 0.128344 0.669098 O\n0.478448 0.371656 0.830902 O\n0.277157 0.729833 0.993531 O\n0.777157 0.770167 0.506469 O\n0.722843 0.270167 0.493531 O\n0.222843 0.229833 0.006469 O\n0.722843 0.270167 0.006469 O\n0.222843 0.229833 0.493531 O\n0.277157 0.729833 0.506469 O\n0.777157 0.770167 0.993531 O\n0.437423 0.479809 0.943993 O\n0.937423 0.020191 0.556007 O\n0.562577 0.520191 0.443993 O\n0.062577 0.979809 0.056007 O\n0.562577 0.520191 0.056007 O\n0.062577 0.979809 0.443993 O\n0.437423 0.479809 0.556007 O\n0.937423 0.020191 0.943993 O\n0.082718 0.503335 0.944338 O\n0.582718 0.996665 0.555662 O\n0.917282 0.496665 0.444338 O\n0.417282 0.003335 0.055662 O\n0.917282 0.496665 0.055662 O\n0.417282 0.003335 0.444338 O\n0.082718 0.503335 0.555662 O\n0.582718 0.996665 0.944338 O\n0.140327 0.001909 0.750000 O\n0.640327 0.498091 0.750000 O\n0.859673 0.998091 0.250000 O\n0.359673 0.501909 0.250000 O\n0.491087 0.949058 0.750000 O\n0.991087 0.550942 0.750000 O\n0.508913 0.050942 0.250000 O\n0.008913 0.449058 0.250000 O\n0.281298 0.786820 0.693405 O\n0.781298 0.713180 0.806595 O\n0.718702 0.213180 0.193405 O\n0.218702 0.286820 0.306595 O\n0.718702 0.213180 0.306595 O\n0.218702 0.286820 0.193405 O\n0.281298 0.786820 0.806595 O\n0.781298 0.713180 0.693405 O\n0.520159 0.735904 0.622131 O\n0.020159 0.764096 0.877869 O\n0.479841 0.264096 0.122131 O\n0.979841 0.235904 0.377869 O\n0.479841 0.264096 0.377869 O\n0.979841 0.235904 0.122131 O\n0.520159 0.735904 0.877869 O\n0.020159 0.764096 0.622131 O\n",
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],
"chemical_system": "Be-H-I-O",
"density": 3.202186778884987,
"density_atomic": 0.08714818741278674,
"volume": 1698.2567784110313,
"volume_molar": 6.910230652848216,
"formula_full": "Be4 H56 I16 O72",
"formula_reduced": "BeH14(I2O9)2",
"formula_anonymous": "AB4C14D18",
"energy": -761.63137914,
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"updated_at": "2021-11-28T01:38:31.429000Z",
"spacegroup": 62
},
{
"id": "mp-1215606",
"created_at": "2022-09-04T14:48:07.485730Z",
"structure_string": "Zn1 In1 Sn1 As3\n1.0\n-3.015081 -3.015081 0.000000\n0.000155 -0.000155 -6.018843\n3.025136 -6.040217 3.009183\nZn In Sn As\n1 1 1 3\ndirect\n0.999131 0.990118 0.001738 Zn\n0.336674 0.664963 0.326651 In\n0.664385 0.345751 0.671230 Sn\n0.500349 0.775678 0.999301 As\n0.841818 0.393312 0.316362 As\n0.157642 0.080180 0.684717 As\n",
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"volume": 164.51448559273942,
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"formula_full": "Zn1 In1 Sn1 As3",
"formula_reduced": "ZnInSnAs3",
"formula_anonymous": "ABCD3",
"energy": -23.15809775,
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"updated_at": "2021-11-28T01:38:31.122000Z",
"spacegroup": 8
},
{
"id": "mp-1517699",
"created_at": "2022-09-04T14:48:07.486413Z",
"structure_string": "Ba1 Na1 Ca1 Mn1 O6\n1.0\n-0.000000 -4.181344 -4.181344\n4.181344 -0.000000 -4.181344\n4.181344 -4.181344 0.000000\nBa Na Ca Mn O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Na\n-0.000000 0.000000 -0.000000 Ca\n0.500000 0.500000 0.500000 Mn\n0.726525 0.273475 0.273475 O\n0.273475 0.726525 0.726525 O\n0.726525 0.273475 0.726525 O\n0.273475 0.726525 0.273475 O\n0.726525 0.726525 0.273475 O\n0.273475 0.273475 0.726525 O\n",
"nsites": 10,
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"elements": [
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"Ca",
"Mn",
"O"
],
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"density": 3.990117369725201,
"density_atomic": 0.06839467792894541,
"volume": 146.21020674136233,
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"formula_full": "Ba1 Na1 Ca1 Mn1 O6",
"formula_reduced": "BaNaCaMnO6",
"formula_anonymous": "ABCDE6",
"energy": -64.43995842,
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"updated_at": "2021-11-28T01:38:29.273000Z",
"spacegroup": 216
},
{
"id": "mp-1093850",
"created_at": "2022-09-04T14:48:07.497782Z",
"structure_string": "Na1 Sc1 In2\n1.0\n-6.028607 6.295542 9.062646\n6.028607 -6.295542 9.062646\n6.028607 6.295542 -9.062646\nNa Sc In\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Sc\n0.000000 0.257637 0.257637 In\n0.000000 0.742363 0.742363 In\n",
"nsites": 4,
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"elements": [
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"volume": 1375.8310504178476,
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"formula_full": "Na1 Sc1 In2",
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"formula_anonymous": "ABC2",
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"spacegroup": 71
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{
"id": "mp-1203178",
"created_at": "2022-09-04T14:48:07.498553Z",
"structure_string": "Tb4 Ga21 Ni10\n1.0\n2.038656 10.426494 0.000000\n-2.038656 10.426494 0.000000\n0.000000 8.628579 12.819350\nTb Ga Ni\n4 21 10\ndirect\n0.880223 0.880223 0.333965 Tb\n0.119777 0.119777 0.666035 Tb\n0.228984 0.228984 0.176642 Tb\n0.771016 0.771016 0.823358 Tb\n0.459999 0.459999 0.368852 Ga\n0.540001 0.540001 0.631148 Ga\n0.798761 0.798761 0.003306 Ga\n0.201239 0.201239 0.996694 Ga\n0.702550 0.702550 0.496731 Ga\n0.297450 0.297450 0.503269 Ga\n0.884031 0.884031 0.551603 Ga\n0.115969 0.115969 0.448397 Ga\n0.614429 0.614429 0.298228 Ga\n0.385571 0.385571 0.701772 Ga\n0.752141 0.752141 0.294751 Ga\n0.247859 0.247859 0.705249 Ga\n0.602110 0.602110 0.002724 Ga\n0.397890 0.397890 0.997276 Ga\n0.994084 0.994084 0.090448 Ga\n0.005916 0.005916 0.909552 Ga\n0.935282 0.935282 0.795721 Ga\n0.064718 0.064718 0.204279 Ga\n0.500000 0.500000 0.500000 Ga\n0.372669 0.372669 0.195970 Ga\n0.627331 0.627331 0.804030 Ga\n0.498260 0.498260 0.185386 Ni\n0.501740 0.501740 0.814614 Ni\n0.866863 0.866863 0.104910 Ni\n0.133137 0.133137 0.895090 Ni\n0.751476 0.751476 0.613759 Ni\n0.248524 0.248524 0.386241 Ni\n0.652601 0.652601 0.113667 Ni\n0.347399 0.347399 0.886333 Ni\n0.975580 0.975580 0.607344 Ni\n0.024420 0.024420 0.392656 Ni\n",
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"density": 8.18670541348168,
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"volume": 544.9770930700033,
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"formula_full": "Tb4 Ga21 Ni10",
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"updated_at": "2021-11-28T01:38:29.905000Z",
"spacegroup": 12
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{
"id": "mp-1245405",
"created_at": "2022-09-04T14:48:07.500777Z",
"structure_string": "Ca7 Mn2 N6\n1.0\n6.797589 -0.251355 0.044736\n9.807490 5.848718 0.000000\n0.112166 -0.188088 5.782281\nCa Mn N\n7 2 6\ndirect\n0.000000 0.500000 0.000000 Ca\n0.000000 0.349601 0.500000 Ca\n0.000000 0.650399 0.500000 Ca\n0.708266 0.991425 0.819194 Ca\n0.708266 0.300310 0.819194 Ca\n0.291734 0.008575 0.180807 Ca\n0.291734 0.699690 0.180807 Ca\n0.371231 0.814384 0.634161 Mn\n0.628769 0.185616 0.365839 Mn\n0.402163 0.956325 0.754699 N\n0.402163 0.641512 0.754699 N\n0.597837 0.043675 0.245301 N\n0.597837 0.358488 0.245301 N\n0.640108 0.679946 0.336896 N\n0.359892 0.320054 0.663104 N\n",
"nsites": 15,
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"elements": [
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],
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"density": 3.2285560243185505,
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"volume": 244.0295792419437,
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"formula_full": "Ca7 Mn2 N6",
"formula_reduced": "Ca7(MnN3)2",
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{
"id": "mp-734561",
"created_at": "2022-09-04T14:48:07.507018Z",
"structure_string": "Rb6 P6 H8 O24\n1.0\n8.708768 0.000000 0.000000\n0.634044 -9.701002 0.000000\n-3.621599 4.582763 -7.846649\nRb P H O\n6 6 8 24\ndirect\n0.405829 0.666833 0.186244 Rb\n0.594171 0.333167 0.813756 Rb\n0.143928 0.068166 0.274371 Rb\n0.856072 0.931834 0.725629 Rb\n0.256640 0.680555 0.695998 Rb\n0.743360 0.319445 0.304002 Rb\n0.913645 0.695307 0.298608 P\n0.086355 0.304693 0.701392 P\n0.748134 0.778057 0.026725 P\n0.251866 0.221943 0.973275 P\n0.953720 0.606483 0.832063 P\n0.046280 0.393517 0.167937 P\n0.621870 0.963793 0.885740 H\n0.378130 0.036207 0.114260 H\n0.507454 0.914257 0.117375 H\n0.492546 0.085743 0.882625 H\n0.402458 0.942941 0.589904 H\n0.597542 0.057059 0.410096 H\n0.212712 0.881510 0.482189 H\n0.787288 0.118490 0.517811 H\n0.030465 0.802880 0.479676 O\n0.969535 0.197120 0.520324 O\n0.879817 0.803977 0.207903 O\n0.120183 0.196023 0.792097 O\n0.020618 0.571707 0.196785 O\n0.979382 0.428293 0.803215 O\n0.752514 0.607515 0.256870 O\n0.247486 0.392485 0.743130 O\n0.788728 0.921457 0.018834 O\n0.211272 0.078543 0.981166 O\n0.571449 0.734246 0.997877 O\n0.428551 0.265754 0.002123 O\n0.794788 0.619157 0.889497 O\n0.205212 0.380843 0.110503 O\n0.887529 0.599333 0.663082 O\n0.112471 0.400667 0.336918 O\n0.102747 0.725710 0.975188 O\n0.897253 0.274290 0.024812 O\n0.470657 0.011070 0.192587 O\n0.529343 0.988930 0.807413 O\n0.315563 0.913204 0.476629 O\n0.684437 0.086796 0.523371 O\n0.455589 0.448551 0.493577 O\n0.544411 0.551449 0.506423 O\n",
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"formula_full": "Rb6 P6 H8 O24",
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{
"id": "mp-1217672",
"created_at": "2022-09-04T14:48:07.517552Z",
"structure_string": "Tb2 Zn1 Cu1\n1.0\n3.544139 0.000000 0.000000\n0.000000 3.544139 0.000000\n0.000000 0.000000 7.050668\nTb Zn Cu\n2 1 1\ndirect\n0.500000 0.500000 0.245380 Tb\n0.500000 0.500000 0.754620 Tb\n0.000000 0.000000 0.500000 Zn\n0.000000 0.000000 0.000000 Cu\n",
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