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{
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{
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"structure_string": "K20 Mn8 B8 P20 O84\n1.0\n0.000000 -9.211461 0.000000\n-14.439835 0.000000 3.200187\n0.312900 0.000000 -14.914607\nK Mn B P O\n20 8 8 20 84\ndirect\n0.498837 0.499966 0.999685 K\n0.001163 -0.000034 0.499685 K\n0.353483 0.357171 0.538023 K\n0.146517 0.857171 0.038023 K\n0.641889 0.644938 0.461009 K\n0.858111 0.144938 0.961009 K\n0.023207 0.687140 0.762932 K\n0.476793 0.187140 0.262932 K\n0.979289 0.315038 0.240266 K\n0.520711 0.815038 0.740266 K\n0.333477 0.142902 0.623802 K\n0.166523 0.642902 0.123802 K\n0.668123 0.857298 0.376301 K\n0.831877 0.357298 0.876301 K\n0.598985 0.542631 0.696047 K\n0.901015 0.042631 0.196047 K\n0.391755 0.456374 0.306430 K\n0.108245 0.956374 0.806430 K\n0.989902 0.516784 0.507864 K\n0.510098 0.016784 0.007864 K\n0.708279 0.292714 0.624165 Mn\n0.791721 0.792714 0.124165 Mn\n0.291613 0.707737 0.375666 Mn\n0.208387 0.207737 0.875666 Mn\n0.174948 0.502224 0.861411 Mn\n0.325052 0.002224 0.361411 Mn\n0.823663 0.496967 0.136884 Mn\n0.676337 0.996967 0.636884 Mn\n0.025762 0.239412 0.568133 B\n0.474238 0.739412 0.068133 B\n0.974526 0.761618 0.431826 B\n0.525474 0.261618 0.931826 B\n0.851455 0.219604 0.426446 B\n0.648545 0.719604 0.926446 B\n0.148539 0.781842 0.573760 B\n0.351461 0.281842 0.073760 B\n0.632417 0.108888 0.466803 P\n0.867583 0.608888 0.966803 P\n0.368410 0.891079 0.533129 P\n0.131590 0.391079 0.033129 P\n0.992561 0.414533 0.696344 P\n0.507439 0.914533 0.196344 P\n0.008291 0.584971 0.305437 P\n0.491709 0.084971 0.805437 P\n0.920156 0.155503 0.705891 P\n0.579844 0.655503 0.205891 P\n0.080071 0.844160 0.293311 P\n0.419929 0.344160 0.793311 P\n0.673419 0.375595 0.441685 P\n0.826581 0.875595 0.941685 P\n0.325321 0.625472 0.558870 P\n0.174679 0.125472 0.058870 P\n0.357591 0.704249 0.894594 P\n0.142409 0.204249 0.394594 P\n0.641325 0.295499 0.104906 P\n0.858675 0.795499 0.604906 P\n0.263357 0.620923 0.848273 O\n0.236643 0.120923 0.348273 O\n0.738410 0.376706 0.152519 O\n0.761590 0.876706 0.652519 O\n0.033464 0.172479 0.630998 O\n0.466536 0.672479 0.130998 O\n0.966375 0.827235 0.367995 O\n0.533625 0.327235 0.867995 O\n0.062813 0.336110 0.616870 O\n0.437187 0.836110 0.116870 O\n0.938035 0.664220 0.384649 O\n0.561965 0.164220 0.884649 O\n0.806773 0.306606 0.403466 O\n0.693227 0.806606 0.903466 O\n0.190885 0.694059 0.596345 O\n0.309115 0.194059 0.096345 O\n0.714636 0.473448 0.437487 O\n0.785364 0.973448 0.937487 O\n0.282543 0.528091 0.563627 O\n0.217457 0.028091 0.063627 O\n0.738169 0.145062 0.399573 O\n0.761831 0.645062 0.899573 O\n0.263141 0.855014 0.600765 O\n0.236859 0.355014 0.100765 O\n0.353118 0.707091 0.002260 O\n0.146882 0.207091 0.502260 O\n0.646410 0.294874 0.997605 O\n0.853590 0.794874 0.497605 O\n0.655801 0.376583 0.548412 O\n0.844199 0.876583 0.048412 O\n0.343240 0.624170 0.452133 O\n0.156760 0.124170 0.952133 O\n0.535734 0.338608 0.389747 O\n0.964266 0.838608 0.889747 O\n0.462627 0.662685 0.611095 O\n0.037373 0.162685 0.111095 O\n0.825395 0.397637 0.698898 O\n0.674605 0.897637 0.198898 O\n0.174958 0.603189 0.301110 O\n0.325042 0.103189 0.801110 O\n0.204819 0.469398 0.996708 O\n0.295181 0.969398 0.496708 O\n0.794289 0.530398 0.003247 O\n0.705711 0.030398 0.503247 O\n0.001251 0.573457 0.906973 O\n0.498749 0.073457 0.406973 O\n-0.002303 0.426246 0.092976 O\n0.502303 0.926246 0.592976 O\n0.865483 0.052424 0.671975 O\n0.634517 0.552424 0.171975 O\n0.134785 0.947066 0.327102 O\n0.365215 0.447066 0.827102 O\n0.885872 0.233144 0.524425 O\n0.614128 0.733144 0.024425 O\n0.114504 0.768631 0.475654 O\n0.385496 0.268631 0.975654 O\n0.978284 0.180880 0.366323 O\n0.521716 0.680880 0.866323 O\n0.022067 0.821127 0.633712 O\n0.477933 0.321127 0.133712 O\n0.027209 0.509658 0.682991 O\n0.472791 0.009658 0.182991 O\n0.977399 0.490917 0.322793 O\n0.522601 0.990917 0.822793 O\n0.499648 0.335350 0.702169 O\n0.000352 0.835350 0.202169 O\n0.500253 0.664251 0.296925 O\n-0.000253 0.164251 0.796925 O\n0.308835 0.794083 0.873421 O\n0.191165 0.294083 0.373420 O\n0.684632 0.203056 0.122732 O\n0.815368 0.703056 0.622732 O\n0.586316 0.190948 0.547282 O\n0.913684 0.690948 0.047282 O\n0.414483 0.808787 0.452825 O\n0.085517 0.308787 0.952825 O\n0.793419 0.224227 0.711776 O\n0.706581 0.724227 0.211776 O\n0.206612 0.775544 0.287571 O\n0.293388 0.275544 0.787571 O\n0.059980 0.400903 0.788990 O\n0.440020 0.900903 0.288990 O\n0.938847 0.596527 0.212882 O\n0.561153 0.096527 0.712882 O\n",
"nsites": 140,
"nelements": 5,
"elements": [
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"Mn",
"B",
"P",
"O"
],
"chemical_system": "B-K-Mn-O-P",
"density": 2.7510717540168828,
"density_atomic": 0.07090052271768442,
"volume": 1974.5975718325753,
"volume_molar": 8.4937889442357,
"formula_full": "K20 Mn8 B8 P20 O84",
"formula_reduced": "K5Mn2B2P5O21",
"formula_anonymous": "A2B2C5D5E21",
"energy": -1041.57450026,
"energy_per_atom": -7.439817859,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -970.52250026,
"band_gap": 0.5683,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 32.0000024,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:22.878000Z",
"spacegroup": 7
},
{
"id": "mp-1246972",
"created_at": "2022-09-04T14:39:39.470276Z",
"structure_string": "Sr32 Mn32 O79\n1.0\n-5.730657 -9.925788 -0.000000\n-5.237628 9.641138 -0.000000\n0.000000 -0.000000 -18.872553\nSr Mn O\n32 32 79\ndirect\n0.999939 0.999878 0.005799 Sr\n0.000007 0.000014 0.497186 Sr\n0.001260 0.502443 0.000247 Sr\n0.000125 0.500077 0.498754 Sr\n0.498018 0.996036 0.019766 Sr\n0.499805 -0.000391 0.497193 Sr\n0.501183 0.502443 0.000247 Sr\n0.499952 0.500077 0.498754 Sr\n0.000007 0.000014 0.252814 Sr\n0.999939 0.999878 0.744201 Sr\n0.000125 0.500077 0.251246 Sr\n0.001260 0.502443 0.749753 Sr\n0.499805 -0.000391 0.252807 Sr\n0.498018 0.996036 0.730234 Sr\n0.499952 0.500077 0.251246 Sr\n0.501183 0.502443 0.749753 Sr\n0.341459 0.183294 0.375000 Sr\n0.324678 0.179962 0.875000 Sr\n0.340540 0.681081 0.375000 Sr\n0.346092 0.692184 0.875000 Sr\n0.841833 0.183294 0.375000 Sr\n0.855282 0.179962 0.875000 Sr\n0.840982 0.681965 0.375000 Sr\n0.844993 0.689987 0.875000 Sr\n0.158520 0.317039 0.124840 Sr\n0.158520 0.317039 0.625160 Sr\n0.155534 0.815660 0.125491 Sr\n0.155534 0.815660 0.624509 Sr\n0.660810 0.321619 0.126453 Sr\n0.660810 0.321619 0.623547 Sr\n0.660127 0.815660 0.125491 Sr\n0.660127 0.815660 0.624509 Sr\n0.340197 0.178748 0.189464 Mn\n0.339061 0.176376 0.693020 Mn\n0.338215 0.676431 0.191358 Mn\n0.336914 0.673829 0.691027 Mn\n0.838550 0.178748 0.189464 Mn\n0.837314 0.176376 0.693020 Mn\n0.839358 0.678717 0.190763 Mn\n0.837877 0.675755 0.691867 Mn\n0.161267 0.322534 0.441328 Mn\n0.162831 0.325660 0.941316 Mn\n0.161362 0.822510 0.441007 Mn\n0.164670 0.825970 0.941057 Mn\n0.661280 0.322558 0.441136 Mn\n0.662812 0.325622 0.941963 Mn\n0.661148 0.822510 0.441007 Mn\n0.661301 0.825970 0.941057 Mn\n0.339061 0.176376 0.056980 Mn\n0.340197 0.178748 0.560536 Mn\n0.336914 0.673829 0.058973 Mn\n0.338215 0.676431 0.558642 Mn\n0.837314 0.176376 0.056980 Mn\n0.838550 0.178748 0.560536 Mn\n0.837877 0.675755 0.058133 Mn\n0.839358 0.678717 0.559237 Mn\n0.161267 0.322534 0.308672 Mn\n0.162831 0.325660 0.808684 Mn\n0.161362 0.822510 0.308993 Mn\n0.164670 0.825970 0.808943 Mn\n0.661280 0.322558 0.308864 Mn\n0.662812 0.325622 0.808037 Mn\n0.661148 0.822510 0.308993 Mn\n0.661301 0.825970 0.808943 Mn\n0.097190 0.415614 0.375000 O\n0.099007 0.416614 0.875000 O\n0.097884 0.914844 0.375000 O\n0.098616 0.914834 0.875000 O\n0.597787 0.414929 0.375000 O\n0.590530 0.402082 0.875000 O\n0.597499 0.914616 0.375000 O\n0.601914 0.925152 0.875000 O\n0.429030 0.347385 0.121975 O\n0.429030 0.347385 0.628025 O\n0.422525 0.845051 0.125856 O\n0.422525 0.845051 0.624144 O\n0.918355 0.347385 0.121975 O\n0.918355 0.347385 0.628025 O\n0.923992 0.847983 0.124843 O\n0.923992 0.847983 0.625157 O\n0.318424 0.415614 0.375000 O\n0.317607 0.416614 0.875000 O\n0.317117 0.914616 0.375000 O\n0.323238 0.925152 0.875000 O\n0.817142 0.414929 0.375000 O\n0.811552 0.402082 0.875000 O\n0.816960 0.914844 0.375000 O\n0.816218 0.914834 0.875000 O\n0.403145 0.084739 0.122714 O\n0.403145 0.084739 0.627286 O\n0.401271 0.583342 0.125335 O\n0.401271 0.583342 0.624665 O\n0.901865 0.085918 0.122588 O\n0.901865 0.085918 0.627413 O\n0.902217 0.585690 0.125367 O\n0.902217 0.585690 0.624633 O\n0.076296 0.152592 0.375000 O\n0.077454 0.154907 0.875000 O\n0.076066 0.652729 0.375000 O\n0.079567 0.655265 0.875000 O\n0.576298 0.152596 0.375000 O\n0.576663 0.652729 0.375000 O\n0.575697 0.655265 0.875000 O\n0.184053 0.085918 0.122588 O\n0.184053 0.085918 0.627413 O\n0.182071 0.583342 0.125335 O\n0.182071 0.583342 0.624665 O\n0.681594 0.084739 0.122714 O\n0.681594 0.084739 0.627286 O\n0.683472 0.585690 0.125367 O\n0.683472 0.585690 0.624633 O\n0.250995 0.251280 0.999253 O\n0.250516 0.249858 0.501395 O\n0.249615 0.749680 0.000727 O\n0.249946 0.750227 0.499996 O\n0.739045 0.232216 0.992920 O\n0.749600 0.249733 0.500548 O\n0.749785 0.751042 0.999919 O\n0.750661 0.751467 0.500146 O\n0.999342 0.249858 0.501395 O\n0.000285 0.251280 0.999253 O\n0.000805 0.751467 0.500146 O\n0.001257 0.751042 0.999919 O\n0.500133 0.249733 0.500548 O\n0.493171 0.232216 0.992920 O\n0.500281 0.750227 0.499996 O\n0.500066 0.749680 0.000727 O\n0.250516 0.249858 0.248605 O\n0.250995 0.251280 0.750747 O\n0.249946 0.750227 0.250004 O\n0.249615 0.749680 0.749273 O\n0.749600 0.249733 0.249452 O\n0.739045 0.232216 0.757080 O\n0.750661 0.751467 0.249854 O\n0.749785 0.751042 0.750081 O\n0.999342 0.249858 0.248605 O\n0.000285 0.251280 0.750747 O\n0.000805 0.751467 0.249854 O\n0.001257 0.751042 0.750081 O\n0.500133 0.249733 0.249452 O\n0.493171 0.232216 0.757080 O\n0.500281 0.750227 0.250004 O\n0.500066 0.749680 0.749273 O\n",
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"elements": [
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"Mn",
"O"
],
"chemical_system": "Mn-O-Sr",
"density": 4.779995801380489,
"density_atomic": 0.07065747857449912,
"volume": 2023.8480467318839,
"volume_molar": 8.523005464524799,
"formula_full": "Sr32 Mn32 O79",
"formula_reduced": "Sr32Mn32O79",
"formula_anonymous": "A32B32C79",
"energy": -1078.12144036,
"energy_per_atom": -7.5393107717482515,
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"formation_energy": null,
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"updated_at": "2021-11-28T01:34:36.233000Z",
"spacegroup": 38
}
]
}