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{
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"results": [
{
"id": "mp-1208012",
"created_at": "2022-09-04T14:42:05.236234Z",
"structure_string": "Tm16 Cd4 Ir4\n1.0\n0.000000 6.737536 6.737536\n6.737536 0.000000 6.737536\n6.737536 6.737536 0.000000\nTm Cd Ir\n16 4 4\ndirect\n0.598881 0.598881 0.598881 Tm\n0.598881 0.598881 0.203358 Tm\n0.598881 0.203358 0.598881 Tm\n0.203358 0.598881 0.598881 Tm\n0.060499 0.439501 0.439501 Tm\n0.439501 0.060499 0.060499 Tm\n0.439501 0.060499 0.439501 Tm\n0.060499 0.439501 0.060499 Tm\n0.439501 0.439501 0.060499 Tm\n0.060499 0.060499 0.439501 Tm\n0.187529 0.812471 0.812471 Tm\n0.812471 0.187529 0.187529 Tm\n0.812471 0.187529 0.812471 Tm\n0.187529 0.812471 0.187529 Tm\n0.812471 0.812471 0.187529 Tm\n0.187529 0.187529 0.812471 Tm\n0.831566 0.831566 0.831566 Cd\n0.831566 0.831566 0.505301 Cd\n0.831566 0.505301 0.831566 Cd\n0.505301 0.831566 0.831566 Cd\n0.391875 0.391875 0.391875 Ir\n0.391875 0.391875 0.824374 Ir\n0.391875 0.824374 0.391875 Ir\n0.824374 0.391875 0.391875 Ir\n",
"nsites": 24,
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"elements": [
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"Ir"
],
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"density": 10.64543773707367,
"density_atomic": 0.03923538783375461,
"volume": 611.692691854891,
"volume_molar": 15.348747884222746,
"formula_full": "Tm16 Cd4 Ir4",
"formula_reduced": "Tm4CdIr",
"formula_anonymous": "ABC4",
"energy": -123.70381863,
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"updated_at": "2021-11-28T01:35:32.540000Z",
"spacegroup": 216
},
{
"id": "mp-1075976",
"created_at": "2022-09-04T14:42:05.060822Z",
"structure_string": "Sr5 Ca3 Ti1 Mn7 O24\n1.0\n5.459860 5.460837 0.000000\n-5.459860 5.460837 0.000000\n0.000000 0.001501 7.718672\nSr Ca Ti Mn O\n5 3 1 7 24\ndirect\n0.248653 0.751366 0.751516 Sr\n0.751397 0.751397 0.751530 Sr\n0.248652 0.248652 0.751359 Sr\n0.751366 0.248653 0.751516 Sr\n0.248468 0.248468 0.248563 Sr\n0.248013 0.751788 0.248120 Ca\n0.752023 0.752023 0.248166 Ca\n0.751788 0.248013 0.248120 Ca\n0.501043 0.501043 0.496963 Ti\n0.999587 0.500491 0.001361 Mn\n0.500584 0.500584 0.001038 Mn\n0.999685 0.500568 0.498257 Mn\n0.999529 0.999529 0.001491 Mn\n0.500491 0.999587 0.001361 Mn\n0.999569 0.999569 0.498479 Mn\n0.500568 0.999685 0.498257 Mn\n0.999734 0.749960 0.005347 O\n0.500199 0.749713 0.005401 O\n0.999723 0.749708 0.494601 O\n0.500387 0.753153 0.496017 O\n0.997417 0.250055 0.003101 O\n0.502618 0.250232 0.003112 O\n0.997405 0.250247 0.496992 O\n0.501842 0.246912 0.497382 O\n0.999740 0.500180 0.749808 O\n0.500383 0.500383 0.753069 O\n0.997446 0.502591 0.250302 O\n0.501741 0.501741 0.246789 O\n0.999738 0.999738 0.749927 O\n0.500180 0.999740 0.749808 O\n0.997460 0.997460 0.249994 O\n0.502591 0.997446 0.250302 O\n0.250232 0.502618 0.003112 O\n0.749713 0.500199 0.005401 O\n0.246912 0.501842 0.497382 O\n0.753153 0.500387 0.496017 O\n0.250055 0.997417 0.003101 O\n0.749960 0.999734 0.005347 O\n0.250247 0.997405 0.496992 O\n0.749708 0.999723 0.494601 O\n",
"nsites": 40,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Ti",
"Mn",
"O"
],
"chemical_system": "Ca-Mn-O-Sr-Ti",
"density": 4.959757518542873,
"density_atomic": 0.08690538524140641,
"volume": 460.2706712465253,
"volume_molar": 6.92953692486565,
"formula_full": "Sr5 Ca3 Ti1 Mn7 O24",
"formula_reduced": "Sr5Ca3TiMn7O24",
"formula_anonymous": "AB3C5D7E24",
"energy": -308.45513208,
"energy_per_atom": -7.711378302,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -280.29113208,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 21.6116839,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.020000Z",
"spacegroup": 8
},
{
"id": "mp-1026885",
"created_at": "2022-09-04T14:42:05.066964Z",
"structure_string": "Na1 Mg14 Cu1\n1.0\n6.372599 -0.002637 0.000000\n-3.188583 5.522788 0.000000\n0.000000 0.000000 10.109327\nNa Mg Cu\n1 14 1\ndirect\n0.165303 0.832651 0.125000 Na\n0.167040 0.333519 0.625000 Mg\n0.169181 0.834590 0.625000 Mg\n0.668775 0.339297 0.125000 Mg\n0.665063 0.330684 0.625000 Mg\n0.668775 0.829478 0.125000 Mg\n0.665063 0.834379 0.625000 Mg\n0.330853 0.172732 0.371365 Mg\n0.330853 0.172732 0.878635 Mg\n0.330853 0.658122 0.371365 Mg\n0.330853 0.658122 0.878635 Mg\n0.840936 0.170468 0.365468 Mg\n0.840936 0.170468 0.884532 Mg\n0.830886 0.665444 0.381496 Mg\n0.830886 0.665444 0.868504 Mg\n0.163742 0.331870 0.125000 Cu\n",
"nsites": 16,
"nelements": 3,
"elements": [
"Na",
"Mg",
"Cu"
],
"chemical_system": "Cu-Mg-Na",
"density": 1.992443155863803,
"density_atomic": 0.04498073459615428,
"volume": 355.70784122694056,
"volume_molar": 13.388266808152297,
"formula_full": "Na1 Mg14 Cu1",
"formula_reduced": "NaMg14Cu",
"formula_anonymous": "ABC14",
"energy": -27.03198839,
"energy_per_atom": -1.689499274375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -27.03198839,
"band_gap": 0.0,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:47.174000Z",
"spacegroup": 38
},
{
"id": "mp-758876",
"created_at": "2022-09-04T14:42:05.111546Z",
"structure_string": "Li2 Mn1 F4\n1.0\n4.407550 0.000000 0.000000\n0.000000 4.407550 0.000000\n0.000000 0.000000 5.006505\nLi Mn F\n2 1 4\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Mn\n0.236619 0.763381 0.720561 F\n0.236619 0.236619 0.279439 F\n0.763381 0.236619 0.720561 F\n0.763381 0.763381 0.279439 F\n",
"nsites": 7,
"nelements": 3,
"elements": [
"Li",
"Mn",
"F"
],
"chemical_system": "F-Li-Mn",
"density": 2.4724611213877923,
"density_atomic": 0.07197288149183922,
"volume": 97.25885437550124,
"volume_molar": 8.367235874365862,
"formula_full": "Li2 Mn1 F4",
"formula_reduced": "Li2MnF4",
"formula_anonymous": "AB2C4",
"energy": -41.48361331,
"energy_per_atom": -5.926230472857143,
"energy_above_hull": null,
"is_stable": null,
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"energy_uncorrected": -37.96761331,
"band_gap": 4.0445,
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"is_magnetic": true,
"total_magnetization": 4.9999996,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:32.317000Z",
"spacegroup": 111
},
{
"id": "mp-759372",
"created_at": "2022-09-04T14:42:05.167143Z",
"structure_string": "Li16 Cr8 Si16 O52\n1.0\n5.000015 0.000000 0.000000\n0.000000 13.712049 0.000000\n0.000000 0.000000 14.065378\nLi Cr Si O\n16 8 16 52\ndirect\n0.174979 0.042170 0.221228 Li\n0.661362 0.109287 0.920912 Li\n0.647145 0.134047 0.109355 Li\n0.251201 0.210609 0.837759 Li\n0.751201 0.289391 0.337759 Li\n0.147145 0.365953 0.609355 Li\n0.161362 0.390713 0.420912 Li\n0.674979 0.457830 0.721228 Li\n0.325021 0.542170 0.221228 Li\n0.838638 0.609287 0.920912 Li\n0.852855 0.634047 0.109355 Li\n0.248799 0.710609 0.837759 Li\n0.748799 0.789391 0.337759 Li\n0.352855 0.865953 0.609355 Li\n0.338638 0.890713 0.420912 Li\n0.825021 0.957830 0.721228 Li\n0.357366 0.079515 0.625951 Cr\n0.178803 0.171132 0.422227 Cr\n0.678803 0.328868 0.922227 Cr\n0.857366 0.420485 0.125951 Cr\n0.142634 0.579515 0.625951 Cr\n0.321197 0.671132 0.422227 Cr\n0.821197 0.828868 0.922227 Cr\n0.642634 0.920485 0.125951 Cr\n0.152362 0.020838 0.000876 Si\n0.684451 0.060869 0.317015 Si\n0.847662 0.189697 0.729009 Si\n0.171906 0.226930 0.045927 Si\n0.671906 0.273070 0.545927 Si\n0.347662 0.310303 0.229009 Si\n0.184451 0.439131 0.817015 Si\n0.652362 0.479162 0.500876 Si\n0.347638 0.520838 0.000876 Si\n0.815549 0.560869 0.317015 Si\n0.652338 0.689697 0.729009 Si\n0.328094 0.726930 0.045927 Si\n0.828094 0.773070 0.545927 Si\n0.152338 0.810303 0.229009 Si\n0.315549 0.939131 0.817015 Si\n0.847638 0.979162 0.500876 Si\n0.429020 0.025088 0.059362 O\n0.766628 0.033958 0.207086 O\n0.219660 0.033445 0.886115 O\n0.058689 0.067053 0.520652 O\n0.366600 0.074962 0.337679 O\n0.674398 0.092523 0.707303 O\n0.988329 0.125547 0.024967 O\n0.858791 0.156034 0.344510 O\n0.164307 0.176533 0.705853 O\n0.474886 0.181324 0.525403 O\n0.244199 0.216892 0.160373 O\n0.820293 0.217278 0.842167 O\n0.447800 0.219021 0.985134 O\n0.947800 0.280979 0.485134 O\n0.320293 0.282722 0.342167 O\n0.744199 0.283108 0.660373 O\n0.974886 0.318676 0.025403 O\n0.664307 0.323467 0.205853 O\n0.358791 0.343966 0.844510 O\n0.488329 0.374453 0.524967 O\n0.174398 0.407477 0.207303 O\n0.866600 0.425038 0.837679 O\n0.558689 0.432947 0.020652 O\n0.719660 0.466555 0.386115 O\n0.266628 0.466042 0.707086 O\n0.929020 0.474912 0.559362 O\n0.070980 0.525088 0.059362 O\n0.733372 0.533958 0.207086 O\n0.280340 0.533445 0.886115 O\n0.441311 0.567053 0.520652 O\n0.133400 0.574962 0.337679 O\n0.825602 0.592523 0.707303 O\n0.511671 0.625547 0.024967 O\n0.641209 0.656034 0.344510 O\n0.335693 0.676533 0.705853 O\n0.025114 0.681324 0.525403 O\n0.255801 0.716892 0.160373 O\n0.679707 0.717278 0.842167 O\n0.052200 0.719021 0.985134 O\n0.552200 0.780979 0.485134 O\n0.179707 0.782722 0.342167 O\n0.755801 0.783108 0.660373 O\n0.525114 0.818676 0.025403 O\n0.835693 0.823467 0.205853 O\n0.141209 0.843966 0.844510 O\n0.011671 0.874453 0.524967 O\n0.325602 0.907477 0.207303 O\n0.633400 0.925038 0.837679 O\n0.941311 0.932947 0.020652 O\n0.780340 0.966555 0.386115 O\n0.233372 0.966042 0.707086 O\n0.570980 0.974912 0.559362 O\n",
"nsites": 92,
"nelements": 4,
"elements": [
"Li",
"Cr",
"Si",
"O"
],
"chemical_system": "Cr-Li-O-Si",
"density": 3.1139332724190774,
"density_atomic": 0.09540315903089701,
"volume": 964.3286546748952,
"volume_molar": 6.312307497123533,
"formula_full": "Li16 Cr8 Si16 O52",
"formula_reduced": "Li4Cr2Si4O13",
"formula_anonymous": "A2B4C4D13",
"energy": -712.62468428,
"energy_per_atom": -7.745920481304347,
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"updated_at": "2021-11-28T01:35:39.843000Z",
"spacegroup": 33
},
{
"id": "mp-769355",
"created_at": "2022-09-04T14:42:05.205744Z",
"structure_string": "Ag8 H24 O16\n1.0\n6.140151 0.000000 0.000000\n0.000000 6.327028 0.000000\n0.000000 0.000000 12.199793\nAg H O\n8 24 16\ndirect\n0.305821 0.659546 0.079905 Ag\n0.805821 0.840454 0.079905 Ag\n0.805821 0.340454 0.420095 Ag\n0.305821 0.159546 0.420095 Ag\n0.694179 0.840454 0.579905 Ag\n0.194179 0.659546 0.579905 Ag\n0.694179 0.340454 0.920095 Ag\n0.194179 0.159546 0.920095 Ag\n0.898333 0.423794 0.134167 H\n0.398333 0.076206 0.134167 H\n0.572896 0.276213 0.134675 H\n0.072896 0.223787 0.134675 H\n0.621959 0.559028 0.213072 H\n0.121959 0.940972 0.213072 H\n0.621959 0.059028 0.286928 H\n0.121959 0.440972 0.286928 H\n0.072896 0.723787 0.365325 H\n0.572896 0.776213 0.365325 H\n0.898333 0.923794 0.365833 H\n0.398333 0.576206 0.365833 H\n0.601667 0.423794 0.634167 H\n0.101667 0.076206 0.634167 H\n0.927104 0.276213 0.634675 H\n0.427104 0.223787 0.634675 H\n0.378041 0.940972 0.713072 H\n0.878041 0.559028 0.713072 H\n0.378041 0.440972 0.786928 H\n0.878041 0.059028 0.786928 H\n0.927104 0.776213 0.865325 H\n0.427104 0.723787 0.865325 H\n0.601667 0.923794 0.865833 H\n0.101667 0.576206 0.865833 H\n0.142862 0.973857 0.134291 O\n0.642862 0.526143 0.134291 O\n0.056308 0.382802 0.140559 O\n0.556308 0.117198 0.140559 O\n0.056308 0.882802 0.359441 O\n0.556308 0.617198 0.359441 O\n0.142862 0.473857 0.365709 O\n0.642862 0.026143 0.365709 O\n0.357138 0.973857 0.634291 O\n0.857138 0.526143 0.634291 O\n0.443692 0.382802 0.640559 O\n0.943692 0.117198 0.640559 O\n0.443692 0.882802 0.859441 O\n0.943692 0.617198 0.859441 O\n0.357138 0.473857 0.865709 O\n0.857138 0.026143 0.865709 O\n",
"nsites": 48,
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"elements": [
"Ag",
"H",
"O"
],
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"density": 4.005088740433466,
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"volume": 473.9486273511703,
"volume_molar": 5.946219472744861,
"formula_full": "Ag8 H24 O16",
"formula_reduced": "AgH3O2",
"formula_anonymous": "AB2C3",
"energy": -228.68526909,
"energy_per_atom": -4.764276439375,
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"updated_at": "2021-11-28T01:35:43.044000Z",
"spacegroup": 61
},
{
"id": "mp-973561",
"created_at": "2022-09-04T14:42:05.210715Z",
"structure_string": "Li1 Ce2 Ru1\n1.0\n0.000000 3.510412 3.510412\n3.510412 0.000000 3.510412\n3.510412 3.510412 0.000000\nLi Ce Ru\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Li\n0.750000 0.750000 0.750000 Ce\n0.250000 0.250000 0.250000 Ce\n0.000000 0.000000 0.000000 Ru\n",
"nsites": 4,
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"elements": [
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"Ce",
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],
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"density": 7.451581648969454,
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"volume": 86.51756086214851,
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"formula_full": "Li1 Ce2 Ru1",
"formula_reduced": "LiCe2Ru",
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"energy": -23.42292228,
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"updated_at": "2021-11-28T01:35:36.465000Z",
"spacegroup": 225
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{
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{
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