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{
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"results": [
{
"id": "mp-1114131",
"created_at": "2022-09-04T14:40:00.296220Z",
"structure_string": "Rb2 In1 Sb1 Br6\n1.0\n0.000000 5.883962 5.883962\n5.883962 0.000000 5.883962\n5.883962 5.883962 0.000000\nRb In Sb Br\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 In\n0.000000 0.000000 0.000000 Sb\n0.759591 0.240409 0.240409 Br\n0.240409 0.240409 0.759591 Br\n0.240409 0.759591 0.759591 Br\n0.240409 0.759591 0.240409 Br\n0.759591 0.240409 0.759591 Br\n0.759591 0.759591 0.240409 Br\n",
"nsites": 10,
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"elements": [
"Rb",
"In",
"Sb",
"Br"
],
"chemical_system": "Br-In-Rb-Sb",
"density": 3.6149524600243543,
"density_atomic": 0.024544852493002995,
"volume": 407.417400567011,
"volume_molar": 24.53524934287844,
"formula_full": "Rb2 In1 Sb1 Br6",
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"spacegroup": 225
},
{
"id": "mp-684018",
"created_at": "2022-09-04T14:39:44.373279Z",
"structure_string": "Sr8 B64 O104\n1.0\n16.850180 0.000000 0.000000\n0.000000 8.497588 0.000000\n0.000000 3.976355 13.483537\nSr B O\n8 64 104\ndirect\n0.501489 0.488853 0.279809 Sr\n0.998511 0.488853 0.779809 Sr\n0.742534 0.903911 0.958298 Sr\n0.498511 0.511147 0.720191 Sr\n0.001489 0.511147 0.220191 Sr\n0.757466 0.903911 0.458298 Sr\n0.257466 0.096089 0.041702 Sr\n0.242534 0.096089 0.541702 Sr\n0.900605 0.570203 0.525444 B\n0.345412 0.225117 0.315246 B\n0.214924 0.732637 0.269545 B\n0.465131 0.070978 0.386079 B\n0.845412 0.774883 0.184754 B\n0.913011 0.050263 0.554261 B\n0.316483 0.611829 0.384227 B\n0.524978 0.058311 0.844045 B\n0.850978 0.170023 0.259568 B\n0.285496 0.295985 0.751378 B\n0.149022 0.829977 0.740432 B\n0.587925 0.754448 0.144751 B\n0.329951 0.389851 0.137367 B\n0.875302 0.340345 0.465019 B\n0.965131 0.929022 0.113921 B\n0.891908 0.548492 0.971432 B\n0.153165 0.723281 0.024462 B\n0.714924 0.267363 0.230455 B\n0.446001 0.154485 0.602730 B\n0.350978 0.829977 0.240432 B\n0.586989 0.050263 0.054261 B\n0.475022 0.941689 0.155955 B\n0.670049 0.610149 0.862633 B\n0.683517 0.388171 0.615773 B\n0.214504 0.295985 0.251378 B\n0.890710 0.132210 0.848972 B\n0.624698 0.340345 0.965019 B\n0.412075 0.245552 0.855249 B\n0.599395 0.570203 0.025444 B\n0.785076 0.267363 0.730455 B\n0.946001 0.845515 0.897270 B\n0.912075 0.754448 0.644751 B\n0.154588 0.225117 0.815246 B\n0.534869 0.929022 0.613921 B\n0.390710 0.867790 0.651028 B\n0.087925 0.245552 0.355249 B\n0.816483 0.388171 0.115773 B\n0.829951 0.610149 0.362633 B\n0.285076 0.732637 0.769545 B\n0.034869 0.070978 0.886079 B\n0.608092 0.548492 0.471432 B\n0.609290 0.132210 0.348972 B\n0.400605 0.429797 0.974556 B\n0.346835 0.723281 0.524462 B\n0.024978 0.941689 0.655955 B\n0.714504 0.704015 0.248622 B\n0.975022 0.058311 0.344045 B\n0.170049 0.389851 0.637367 B\n0.553999 0.845515 0.397270 B\n0.785496 0.704015 0.748622 B\n0.053999 0.154485 0.102730 B\n0.109290 0.867790 0.151028 B\n0.375302 0.659655 0.034981 B\n0.649022 0.170023 0.759568 B\n0.846835 0.276719 0.975538 B\n0.099395 0.429797 0.474556 B\n0.413011 0.949737 0.945739 B\n0.391908 0.451508 0.528568 B\n0.654588 0.774883 0.684754 B\n0.086989 0.949737 0.445739 B\n0.183517 0.611829 0.884227 B\n0.108092 0.451508 0.028568 B\n0.124698 0.659655 0.534981 B\n0.653165 0.276719 0.475538 B\n0.439856 0.322366 0.577724 O\n0.603576 0.413700 0.433547 O\n0.103576 0.586300 0.066453 O\n0.884757 0.950214 0.859239 O\n0.584194 0.408112 0.028817 O\n0.356113 0.331657 0.051634 O\n0.479157 0.904433 0.411853 O\n0.514198 0.075350 0.093435 O\n0.851351 0.546893 0.055749 O\n0.621808 0.309917 0.694205 O\n0.524935 0.180712 0.355933 O\n0.697544 0.274691 0.555634 O\n0.302456 0.725309 0.444366 O\n0.735384 0.773293 0.667136 O\n0.622609 0.899354 0.075503 O\n0.602090 0.040367 0.814709 O\n0.235384 0.226707 0.832864 O\n0.939856 0.677634 0.922276 O\n0.877391 0.899354 0.575503 O\n0.241606 0.592943 0.336439 O\n0.627475 0.170244 0.985027 O\n0.510734 0.793087 0.184849 O\n0.014198 0.924650 0.406565 O\n0.741606 0.407057 0.163561 O\n0.863069 0.241701 0.756012 O\n0.377391 0.100646 0.924497 O\n0.872525 0.170244 0.485027 O\n0.121808 0.690083 0.805795 O\n0.378192 0.690083 0.305795 O\n0.897910 0.040367 0.314709 O\n0.856113 0.668343 0.448366 O\n0.253506 0.335367 0.657251 O\n0.842208 0.151279 0.932620 O\n0.662675 0.432212 0.883061 O\n0.351351 0.453107 0.444251 O\n0.372525 0.829756 0.014973 O\n0.115243 0.049786 0.140761 O\n0.758394 0.407057 0.663561 O\n0.415806 0.591888 0.971183 O\n0.111706 0.124304 0.892738 O\n0.396424 0.586300 0.566453 O\n0.162675 0.567788 0.616939 O\n0.363623 0.314561 0.766280 O\n0.753506 0.664633 0.842749 O\n0.431101 0.379368 0.898068 O\n0.896424 0.413700 0.933547 O\n0.024935 0.819288 0.144067 O\n0.230017 0.859057 0.723567 O\n0.989266 0.793087 0.684849 O\n0.979157 0.095567 0.088147 O\n0.384757 0.049786 0.640761 O\n0.975065 0.180712 0.855933 O\n0.337325 0.567788 0.116939 O\n0.119878 0.313488 0.728911 O\n0.388294 0.124304 0.392738 O\n0.010734 0.206913 0.315151 O\n0.127475 0.829756 0.514973 O\n0.611706 0.875696 0.607262 O\n0.363069 0.758299 0.743988 O\n0.888294 0.875696 0.107262 O\n0.730017 0.140943 0.776433 O\n0.657792 0.151279 0.432620 O\n0.342208 0.848721 0.567380 O\n0.084194 0.591888 0.471183 O\n0.269983 0.859057 0.223567 O\n0.148649 0.453107 0.944251 O\n0.878192 0.309917 0.194205 O\n0.643887 0.668343 0.948366 O\n0.837325 0.432212 0.383061 O\n0.122609 0.100646 0.424497 O\n0.636931 0.241701 0.256012 O\n0.985802 0.075350 0.593435 O\n0.636377 0.685439 0.233720 O\n0.136377 0.314561 0.266280 O\n0.264616 0.226707 0.332864 O\n0.489266 0.206913 0.815151 O\n0.380122 0.313488 0.228911 O\n0.060144 0.322366 0.077724 O\n0.915806 0.408112 0.528817 O\n0.615243 0.950214 0.359239 O\n0.397910 0.959633 0.185291 O\n0.020843 0.904433 0.911853 O\n0.619878 0.686512 0.771089 O\n0.485802 0.924650 0.906565 O\n0.475065 0.819288 0.644067 O\n0.746494 0.664633 0.342749 O\n0.568899 0.620632 0.101932 O\n0.764616 0.773293 0.167136 O\n0.258394 0.592943 0.836439 O\n0.802456 0.274691 0.055634 O\n0.520843 0.095567 0.588147 O\n0.769983 0.140943 0.276433 O\n0.880122 0.686512 0.271089 O\n0.102090 0.959633 0.685291 O\n0.197544 0.725309 0.944366 O\n0.560144 0.677634 0.422276 O\n0.246494 0.335367 0.157252 O\n0.931101 0.620632 0.601932 O\n0.863623 0.685439 0.733720 O\n0.068899 0.379368 0.398068 O\n0.157792 0.848721 0.067380 O\n0.143887 0.331657 0.551634 O\n0.136931 0.758299 0.243988 O\n0.648649 0.546893 0.555749 O\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Sr",
"B",
"O"
],
"chemical_system": "B-O-Sr",
"density": 2.6291314659852327,
"density_atomic": 0.09116090359124517,
"volume": 1930.6522101751364,
"volume_molar": 6.6060564592498725,
"formula_full": "Sr8 B64 O104",
"formula_reduced": "SrB8O13",
"formula_anonymous": "AB8C13",
"energy": -1472.68989123,
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"updated_at": "2021-11-28T01:34:33.282000Z",
"spacegroup": 14
},
{
"id": "mp-1030662",
"created_at": "2022-09-04T14:39:58.887721Z",
"structure_string": "Na1 Mg6 Sb1 O8\n1.0\n8.862033 0.000000 0.000000\n0.000000 4.422380 0.000000\n0.000000 0.000000 4.422380\nNa Mg Sb O\n1 6 1 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.500000 0.000000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.262528 0.000000 0.500000 Mg\n0.737472 0.000000 0.500000 Mg\n0.262528 0.500000 0.000000 Mg\n0.737472 0.500000 0.000000 Mg\n0.000000 0.500000 0.500000 Sb\n0.268296 0.000000 0.000000 O\n0.731704 0.000000 0.000000 O\n0.264666 0.500000 0.500000 O\n0.735334 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n",
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"elements": [
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],
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"density": 4.010300108585997,
"density_atomic": 0.0923154742621559,
"volume": 173.31872178399337,
"volume_molar": 6.52343586829054,
"formula_full": "Na1 Mg6 Sb1 O8",
"formula_reduced": "NaMg6SbO8",
"formula_anonymous": "ABC6D8",
"energy": -96.15049628,
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"updated_at": "2021-11-28T01:35:05.945000Z",
"spacegroup": 123
},
{
"id": "mp-1221792",
"created_at": "2022-09-04T14:39:45.150328Z",
"structure_string": "Mn4 Cd8 Te4 O24\n1.0\n4.599312 2.685415 3.720667\n-9.208621 5.326427 7.486065\n-0.021886 -5.313622 3.706690\nMn Cd Te O\n4 8 4 24\ndirect\n0.564425 0.525952 0.746585 Mn\n0.048613 0.874718 0.562224 Mn\n0.564442 0.026056 0.746477 Mn\n0.048738 0.374636 0.562239 Mn\n0.749091 0.282858 0.052013 Cd\n0.749097 0.782857 0.052008 Cd\n0.437946 0.475313 0.253735 Cd\n0.437935 0.975300 0.253712 Cd\n0.951401 0.125841 0.437973 Cd\n0.951373 0.625834 0.437999 Cd\n0.252754 0.217800 0.950645 Cd\n0.252744 0.717809 0.950621 Cd\n0.501913 0.252590 0.506813 Te\n0.501911 0.752598 0.506831 Te\n0.000432 0.498071 0.994583 Te\n0.000421 0.998091 0.994577 Te\n0.915780 0.017777 0.704316 O\n0.915767 0.517699 0.704224 O\n0.041685 0.354762 0.908262 O\n0.041672 0.854773 0.908259 O\n0.708356 0.464293 0.032759 O\n0.708356 0.964316 0.032741 O\n0.074583 0.470040 0.284849 O\n0.074578 0.970057 0.284836 O\n0.958015 0.142004 0.077853 O\n0.957996 0.641983 0.077855 O\n0.288542 0.035509 0.944453 O\n0.288544 0.535504 0.944456 O\n0.437425 0.396240 0.578362 O\n0.437395 0.896269 0.578520 O\n0.790961 0.285628 0.444553 O\n0.790922 0.785623 0.444464 O\n0.565243 0.209996 0.792074 O\n0.565241 0.709999 0.792082 O\n0.564101 0.107398 0.445043 O\n0.564112 0.607396 0.445049 O\n0.210042 0.226286 0.565831 O\n0.210039 0.726292 0.565837 O\n0.438681 0.286915 0.217182 O\n0.438727 0.786915 0.217106 O\n",
"nsites": 40,
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"elements": [
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],
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"density": 6.106940138357121,
"density_atomic": 0.07306324077918533,
"volume": 547.4709248237375,
"volume_molar": 8.242367428239813,
"formula_full": "Mn4 Cd8 Te4 O24",
"formula_reduced": "MnCd2TeO6",
"formula_anonymous": "ABC2D6",
"energy": -241.91972835,
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"updated_at": "2021-11-28T01:34:29.540000Z",
"spacegroup": 1
},
{
"id": "mp-1200882",
"created_at": "2022-09-04T14:40:04.366522Z",
"structure_string": "Sr8 Cd8 B16 O40\n1.0\n5.858791 0.000000 0.000000\n0.000000 12.179646 0.000000\n0.000000 0.000000 12.816982\nSr Cd B O\n8 8 16 40\ndirect\n0.885741 0.619403 0.412269 Sr\n0.614259 0.119403 0.587731 Sr\n0.385741 0.380597 0.087731 Sr\n0.114259 0.880597 0.912269 Sr\n0.114259 0.380597 0.587731 Sr\n0.385741 0.880597 0.412269 Sr\n0.614259 0.619403 0.912269 Sr\n0.885741 0.119403 0.087731 Sr\n0.128914 0.632618 0.735342 Cd\n0.371086 0.132618 0.264658 Cd\n0.628914 0.367382 0.764658 Cd\n0.871086 0.867382 0.235342 Cd\n0.871086 0.367382 0.264658 Cd\n0.628914 0.867382 0.735342 Cd\n0.371086 0.632618 0.235342 Cd\n0.128914 0.132618 0.764658 Cd\n0.626145 0.611532 0.673204 B\n0.873855 0.111532 0.326796 B\n0.126145 0.388468 0.826796 B\n0.373855 0.888468 0.173204 B\n0.373855 0.388468 0.326796 B\n0.126145 0.888468 0.673204 B\n0.873855 0.611532 0.173204 B\n0.626145 0.111532 0.826796 B\n0.377870 0.621922 0.511533 B\n0.122130 0.121922 0.488467 B\n0.877870 0.378078 0.988467 B\n0.622130 0.878078 0.011533 B\n0.622130 0.378078 0.488467 B\n0.877870 0.878078 0.511533 B\n0.122130 0.621922 0.011533 B\n0.377870 0.121922 0.988467 B\n0.175859 0.591816 0.557474 O\n0.324141 0.091816 0.442526 O\n0.675859 0.408184 0.942526 O\n0.824141 0.908184 0.057474 O\n0.824141 0.408184 0.442526 O\n0.675859 0.908184 0.557474 O\n0.324141 0.591816 0.057474 O\n0.175859 0.091816 0.942526 O\n0.589747 0.602164 0.564952 O\n0.910253 0.102164 0.435048 O\n0.089747 0.397836 0.935048 O\n0.410253 0.897836 0.064952 O\n0.410253 0.397836 0.435048 O\n0.089747 0.897836 0.564952 O\n0.910253 0.602164 0.064952 O\n0.589747 0.102164 0.935048 O\n0.503426 0.687702 0.729646 O\n0.996574 0.187702 0.270354 O\n0.003426 0.312298 0.770354 O\n0.496574 0.812298 0.229646 O\n0.496574 0.312298 0.270354 O\n0.003426 0.812298 0.729646 O\n0.996574 0.687702 0.229646 O\n0.503426 0.187702 0.770354 O\n0.783900 0.545377 0.721923 O\n0.716100 0.045377 0.278077 O\n0.283900 0.454623 0.778077 O\n0.216100 0.954623 0.221923 O\n0.216100 0.454623 0.278077 O\n0.283900 0.954623 0.721923 O\n0.716100 0.545377 0.221923 O\n0.783900 0.045377 0.778077 O\n0.103138 0.669816 0.915637 O\n0.396862 0.169816 0.084363 O\n0.603138 0.330184 0.584363 O\n0.896862 0.830184 0.415637 O\n0.896862 0.330184 0.084363 O\n0.603138 0.830184 0.915637 O\n0.396862 0.669816 0.415637 O\n0.103138 0.169816 0.584363 O\n",
"nsites": 72,
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"elements": [
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],
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"density": 4.381410737173769,
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"volume": 914.5942062724698,
"volume_molar": 7.649743122851789,
"formula_full": "Sr8 Cd8 B16 O40",
"formula_reduced": "SrCdB2O5",
"formula_anonymous": "ABC2D5",
"energy": -522.55504793,
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"updated_at": "2021-11-28T01:34:48.028000Z",
"spacegroup": 61
},
{
"id": "mp-29484",
"created_at": "2022-09-04T14:39:59.325633Z",
"structure_string": "K4 Hg1 As2\n1.0\n9.574917 -2.905913 0.000000\n9.574917 2.905913 0.000000\n8.692996 0.000000 4.955321\nK Hg As\n4 1 2\ndirect\n0.207855 0.207855 0.207855 K\n0.792145 0.792145 0.792145 K\n0.388888 0.388888 0.388888 K\n0.611112 0.611112 0.611112 K\n0.000000 0.000000 0.000000 Hg\n0.910631 0.910631 0.910631 As\n0.089369 0.089369 0.089369 As\n",
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"elements": [
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],
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"volume": 275.75247194988356,
"volume_molar": 23.723145728573577,
"formula_full": "K4 Hg1 As2",
"formula_reduced": "K4HgAs2",
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},
{
"id": "mp-1042715",
"created_at": "2022-09-04T14:40:03.574074Z",
"structure_string": "Mg3 Ta6 Fe4 O24\n1.0\n7.038000 0.000000 0.000000\n-1.799121 8.062526 0.000000\n-2.340977 -3.460061 9.354780\nMg Ta Fe O\n3 6 4 24\ndirect\n0.000000 0.500000 0.500000 Mg\n0.277400 0.277727 0.793007 Mg\n0.722600 0.722273 0.206993 Mg\n0.777810 0.326818 0.726601 Ta\n0.222190 0.673182 0.273399 Ta\n0.895229 0.913274 0.669865 Ta\n0.407427 0.730989 0.879464 Ta\n0.104771 0.086726 0.330135 Ta\n0.592573 0.269011 0.120536 Ta\n0.379190 0.952582 0.608204 Fe\n0.620810 0.047418 0.391796 Fe\n0.043849 0.207577 0.013028 Fe\n0.956151 0.792423 0.986972 Fe\n0.876060 0.685260 0.580855 O\n0.123940 0.314740 0.419145 O\n0.271558 0.500260 0.758389 O\n0.728442 0.499740 0.241611 O\n0.786078 0.302025 0.538364 O\n0.213922 0.697975 0.461636 O\n0.663566 0.977102 0.578378 O\n0.336434 0.022898 0.421622 O\n0.658640 0.747118 0.010598 O\n0.341360 0.252882 0.989402 O\n0.486375 0.777227 0.273017 O\n0.513625 0.222773 0.726983 O\n0.140461 0.028760 0.646688 O\n0.071809 0.062774 0.136865 O\n0.928191 0.937226 0.863135 O\n0.561912 0.134705 0.237648 O\n0.438088 0.865295 0.762352 O\n0.161273 0.440526 0.165955 O\n0.838727 0.559474 0.834045 O\n0.981902 0.241090 0.818448 O\n0.018098 0.758910 0.181552 O\n0.232144 0.793262 0.979899 O\n0.767856 0.206738 0.020101 O\n0.859539 0.971240 0.353312 O\n",
"nsites": 37,
"nelements": 4,
"elements": [
"Mg",
"Ta",
"Fe",
"O"
],
"chemical_system": "Fe-Mg-O-Ta",
"density": 5.5243085659335405,
"density_atomic": 0.06970240367549746,
"volume": 530.8281787849827,
"volume_molar": 8.63978922166922,
"formula_full": "Mg3 Ta6 Fe4 O24",
"formula_reduced": "Mg3Ta6(FeO6)4",
"formula_anonymous": "A3B4C6D24",
"energy": -332.07010703,
"energy_per_atom": -8.974867757567567,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -306.55810703,
"band_gap": 2.6546,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:45.214000Z",
"spacegroup": 2
}
]
}