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{
"id": "mp-1224713",
"created_at": "2022-09-04T14:42:57.913762Z",
"structure_string": "Fe8 Ni4 P4\n1.0\n-4.507212 4.507212 2.211887\n4.507212 -4.507212 2.211887\n4.507212 4.507212 -2.211887\nFe Ni P\n8 4 4\ndirect\n0.692771 0.663799 0.814334 Fe\n0.849464 0.878437 0.185666 Fe\n0.336201 0.150536 0.028973 Fe\n0.121563 0.307229 0.971027 Fe\n0.078054 0.029808 0.611909 Fe\n0.417899 0.466144 0.388091 Fe\n0.970192 0.582101 0.048245 Fe\n0.533856 0.921946 0.951755 Fe\n0.657307 0.988419 0.603581 Ni\n0.384838 0.053726 0.396419 Ni\n0.011581 0.615162 0.668888 Ni\n0.946274 0.342693 0.331112 Ni\n0.227253 0.470994 0.663484 P\n0.807510 0.563769 0.336516 P\n0.529006 0.192490 0.756259 P\n0.436231 0.772747 0.243741 P\n",
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"formula_full": "Fe8 Ni4 P4",
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},
{
"id": "mp-766389",
"created_at": "2022-09-04T14:42:57.926275Z",
"structure_string": "Li12 Mn3 O3 F15\n1.0\n5.141197 2.943072 0.000000\n-5.141197 2.943072 0.000000\n0.000000 0.026348 12.900384\nLi Mn O F\n12 3 3 15\ndirect\n0.332414 0.660282 0.788438 Li\n0.333270 0.654726 0.484864 Li\n0.000218 0.668089 0.625464 Li\n0.001692 0.652560 0.326978 Li\n0.668089 0.000218 0.625464 Li\n0.005389 0.005389 0.791959 Li\n0.652560 0.001692 0.326978 Li\n0.010983 0.010983 0.486132 Li\n0.999785 0.999785 0.170548 Li\n0.660282 0.332414 0.788438 Li\n0.654726 0.333270 0.484864 Li\n0.351472 0.351472 0.326099 Li\n0.667843 0.001521 0.980530 Mn\n0.336717 0.336717 0.980691 Mn\n0.001521 0.667843 0.980530 Mn\n0.328121 0.661437 0.970877 O\n0.661437 0.328121 0.970877 O\n0.995095 0.995095 0.962289 O\n0.332684 0.714314 0.649037 F\n0.999887 0.658224 0.827451 F\n0.000666 0.672962 0.480552 F\n0.334041 0.668618 0.327074 F\n0.000654 0.695604 0.123684 F\n0.658224 0.999887 0.827451 F\n0.672962 0.000666 0.480552 F\n0.695604 0.000654 0.123684 F\n0.951176 0.951176 0.652415 F\n0.999244 0.999244 0.312929 F\n0.714314 0.332684 0.649037 F\n0.340796 0.340796 0.826573 F\n0.330187 0.330187 0.477534 F\n0.668618 0.334041 0.327074 F\n0.306449 0.306449 0.123861 F\n",
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"elements": [
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],
"chemical_system": "F-Li-Mn-O",
"density": 2.4716532636590673,
"density_atomic": 0.08453103254576737,
"volume": 390.389174320483,
"volume_molar": 7.124177451327655,
"formula_full": "Li12 Mn3 O3 F15",
"formula_reduced": "Li4MnOF5",
"formula_anonymous": "ABC4D5",
"energy": -189.02979118,
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"spacegroup": 8
},
{
"id": "mp-1247623",
"created_at": "2022-09-04T14:43:00.625730Z",
"structure_string": "Sr4 Ca28 Mn28 Cr4 O96\n1.0\n10.849965 0.001540 -0.002151\n0.002155 15.192027 -0.000790\n-0.002124 -0.000558 10.709959\nSr Ca Mn Cr O\n4 28 28 4 96\ndirect\n0.017212 0.124856 0.497031 Sr\n0.483082 0.375347 0.002572 Sr\n0.231907 0.375779 0.246787 Sr\n0.268526 0.124609 0.253845 Sr\n0.020265 0.124841 0.995335 Ca\n0.022641 0.625062 0.495208 Ca\n0.022513 0.625078 0.995918 Ca\n0.522575 0.124907 0.496228 Ca\n0.523845 0.124846 0.994510 Ca\n0.522639 0.625119 0.495583 Ca\n0.522481 0.625199 0.995678 Ca\n0.478221 0.374799 0.505526 Ca\n0.478208 0.874721 0.004138 Ca\n0.477645 0.875179 0.504777 Ca\n0.977409 0.375374 0.004026 Ca\n0.977061 0.375486 0.504873 Ca\n0.977152 0.874619 0.004263 Ca\n0.977540 0.874520 0.504465 Ca\n0.227494 0.375579 0.744058 Ca\n0.227885 0.874227 0.246194 Ca\n0.227724 0.874410 0.744924 Ca\n0.728337 0.374993 0.246493 Ca\n0.727629 0.374661 0.744923 Ca\n0.727180 0.875007 0.245667 Ca\n0.727285 0.875322 0.745268 Ca\n0.273260 0.124810 0.754617 Ca\n0.272469 0.625304 0.254203 Ca\n0.272830 0.625213 0.754664 Ca\n0.770046 0.124938 0.253781 Ca\n0.771743 0.125022 0.754717 Ca\n0.772553 0.625004 0.254311 Ca\n0.772441 0.624960 0.754526 Ca\n-0.000010 0.999395 0.751257 Mn\n0.999099 0.500772 0.250086 Mn\n0.999861 0.500240 0.749931 Mn\n0.500772 0.999256 0.250297 Mn\n0.500232 -0.000040 0.750211 Mn\n0.501541 0.501533 0.250770 Mn\n0.500021 0.500652 0.748480 Mn\n0.250801 0.998928 0.500919 Mn\n0.249317 0.501327 0.998729 Mn\n0.249882 0.500811 0.501444 Mn\n0.749653 0.999491 0.999711 Mn\n0.748689 0.999299 0.499893 Mn\n0.751348 0.500840 0.000335 Mn\n0.749984 0.500277 0.500326 Mn\n0.250454 0.250412 0.502266 Mn\n0.250041 0.749946 0.999710 Mn\n0.250170 0.749887 0.500015 Mn\n0.750866 0.249549 0.000150 Mn\n0.748743 0.250470 0.500134 Mn\n0.750115 0.750088 0.999886 Mn\n0.749884 0.749918 0.500133 Mn\n0.999788 0.250473 0.751194 Mn\n0.999896 0.749715 0.249982 Mn\n0.999967 0.749863 0.749993 Mn\n0.501995 0.249048 0.250757 Mn\n0.500136 0.249210 0.748761 Mn\n0.500282 0.750155 0.250227 Mn\n0.500097 0.750113 0.750041 Mn\n0.997702 0.997905 0.248710 Cr\n0.250058 0.998771 0.998122 Cr\n0.248994 0.249695 0.997156 Cr\n0.996798 0.251535 0.248816 Cr\n0.102530 0.267511 0.104107 O\n0.104815 0.271439 0.605629 O\n0.104077 0.770819 0.102986 O\n0.103937 0.770263 0.603068 O\n0.608800 0.266866 0.107197 O\n0.604371 0.269740 0.602410 O\n0.603993 0.770290 0.103006 O\n0.603972 0.770260 0.603026 O\n0.397666 0.232071 0.397912 O\n0.396181 0.229240 0.894277 O\n0.396032 0.729609 0.396969 O\n0.396183 0.729677 0.896934 O\n0.889638 0.232709 0.391630 O\n0.896054 0.230327 0.897885 O\n0.896071 0.729795 0.397072 O\n0.896161 0.729726 0.897004 O\n0.142361 0.234954 0.357591 O\n0.145044 0.229896 0.853461 O\n0.146234 0.729782 0.353100 O\n0.145978 0.729822 0.852881 O\n0.645919 0.229638 0.353804 O\n0.645899 0.230272 0.853638 O\n0.646105 0.729591 0.352952 O\n0.646108 0.729584 0.853073 O\n0.358164 0.265654 0.141481 O\n0.353770 0.269760 0.648104 O\n0.353975 0.770488 0.146779 O\n0.354036 0.770230 0.647021 O\n0.853385 0.269629 0.145674 O\n0.854945 0.269910 0.646354 O\n0.853924 0.770626 0.147048 O\n0.853984 0.770382 0.647042 O\n0.356662 0.485480 0.143899 O\n0.353900 0.480653 0.647296 O\n0.355335 0.978768 0.144691 O\n0.353909 0.979353 0.647892 O\n0.854219 0.479588 0.146828 O\n0.854020 0.479653 0.647010 O\n0.852973 0.980023 0.145831 O\n0.854911 0.980036 0.646422 O\n0.144015 0.013846 0.356224 O\n0.145220 0.019773 0.854090 O\n0.144776 0.521613 0.354686 O\n0.145781 0.520533 0.852336 O\n0.645915 0.020126 0.353025 O\n0.646411 0.020274 0.853058 O\n0.646160 0.520649 0.353821 O\n0.645475 0.519884 0.853711 O\n0.398201 0.018356 0.398316 O\n0.397083 0.019486 0.896632 O\n0.395585 0.519943 0.396712 O\n0.394826 0.521747 0.894669 O\n0.890280 0.016702 0.391594 O\n0.896091 0.019615 0.897968 O\n0.895616 0.520599 0.397241 O\n0.896092 0.520335 0.896880 O\n0.102042 0.481357 0.101530 O\n0.103553 0.479997 0.603487 O\n0.104437 0.980845 0.104597 O\n0.105231 0.978263 0.605217 O\n0.608821 0.483686 0.107485 O\n0.604278 0.480397 0.602337 O\n0.603894 0.979215 0.102737 O\n0.604053 0.979564 0.603060 O\n0.003859 0.375800 0.288274 O\n0.009714 0.375127 0.789616 O\n0.009308 0.874288 0.287857 O\n0.009895 0.874858 0.789778 O\n0.509209 0.375326 0.287676 O\n0.510223 0.375153 0.780639 O\n0.510140 0.874705 0.289415 O\n0.509888 0.874874 0.789431 O\n0.496563 0.124144 0.210744 O\n0.490418 0.124724 0.710532 O\n0.490438 0.625923 0.211360 O\n0.490484 0.625238 0.710338 O\n0.991222 0.124449 0.214099 O\n0.989546 0.124967 0.719293 O\n0.989949 0.625264 0.210715 O\n0.990036 0.625012 0.710624 O\n0.239446 0.124533 0.029074 O\n0.246290 0.124864 0.538666 O\n0.239651 0.625618 0.038911 O\n0.240341 0.625177 0.539654 O\n0.741472 0.124505 0.038952 O\n0.741080 0.124893 0.539023 O\n0.740750 0.625507 0.039010 O\n0.740212 0.625092 0.539418 O\n0.260635 0.375618 0.469397 O\n0.254437 0.374577 0.961795 O\n0.260367 0.874342 0.461021 O\n0.259636 0.875155 0.960797 O\n0.759418 0.375511 0.461229 O\n0.758770 0.375175 0.961287 O\n0.759638 0.874486 0.460870 O\n0.759880 0.874819 0.960584 O\n",
"nsites": 160,
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"volume": 1765.354146882738,
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"formula_full": "Sr4 Ca28 Mn28 Cr4 O96",
"formula_reduced": "SrCa7Mn7CrO24",
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"updated_at": "2021-11-28T01:35:59.937000Z",
"spacegroup": 1
},
{
"id": "mp-866820",
"created_at": "2022-09-04T14:43:00.663059Z",
"structure_string": "Ca1 Sn1 S3\n1.0\n5.205274 0.000000 0.000000\n0.000000 5.205274 0.000000\n0.000000 0.000000 5.205274\nCa Sn S\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ca\n0.500000 0.500000 0.500000 Sn\n0.000000 0.000000 0.500000 S\n0.000000 0.500000 0.000000 S\n0.500000 0.000000 0.000000 S\n",
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{
"id": "mp-584727",
"created_at": "2022-09-04T14:43:00.674395Z",
"structure_string": "Co2 P8 O24\n1.0\n4.217515 6.118913 0.000000\n-4.217515 6.118913 0.000000\n0.000000 4.166052 8.762135\nCo P O\n2 8 24\ndirect\n0.000000 0.500000 0.000000 Co\n0.500000 0.000000 0.500000 Co\n0.273324 0.731418 0.464143 P\n0.664485 0.699077 0.814331 P\n0.731418 0.273324 0.964143 P\n0.699077 0.664485 0.314331 P\n0.726676 0.268582 0.535857 P\n0.335515 0.300923 0.185669 P\n0.268582 0.726676 0.035857 P\n0.300923 0.335515 0.685669 P\n0.528809 0.207225 0.063696 O\n0.354135 0.522219 0.154701 O\n0.316622 0.150301 0.645627 O\n0.477781 0.645865 0.345299 O\n0.150301 0.316622 0.145627 O\n0.522219 0.354135 0.654701 O\n0.849699 0.683378 0.854373 O\n0.121551 0.868324 0.377334 O\n0.471191 0.792775 0.936304 O\n0.645865 0.477781 0.845299 O\n0.651546 0.812074 0.656036 O\n0.207225 0.528809 0.563696 O\n0.187926 0.348454 0.843964 O\n0.792775 0.471191 0.436304 O\n0.868324 0.121551 0.877334 O\n0.813751 0.322701 0.064707 O\n0.131676 0.878449 0.122666 O\n0.878449 0.131676 0.622666 O\n0.812074 0.651546 0.156036 O\n0.186249 0.677299 0.935293 O\n0.683378 0.849699 0.354373 O\n0.677299 0.186249 0.435293 O\n0.322701 0.813751 0.564707 O\n0.348454 0.187926 0.343964 O\n",
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{
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"structure_string": "Ni2 N8 O16\n1.0\n4.042430 6.333372 0.000000\n-4.042430 6.333372 0.000000\n0.000000 0.492933 7.967555\nNi N O\n2 8 16\ndirect\n0.500000 0.000000 0.000000 Ni\n0.000000 0.500000 0.500000 Ni\n0.733977 0.789135 0.273548 N\n0.266023 0.210865 0.726452 N\n0.210865 0.266023 0.226452 N\n0.789135 0.733977 0.773548 N\n0.731750 0.230129 0.004165 N\n0.268250 0.769871 0.995835 N\n0.769871 0.268250 0.495835 N\n0.230129 0.731750 0.504165 N\n0.618023 0.961087 0.229565 O\n0.381977 0.038913 0.770435 O\n0.038913 0.381977 0.270435 O\n0.961087 0.618023 0.729565 O\n0.641743 0.210925 0.504431 O\n0.358257 0.789075 0.495569 O\n0.789075 0.358257 0.995569 O\n0.210925 0.641743 0.004431 O\n0.226711 0.181637 0.091364 O\n0.773289 0.818363 0.908636 O\n0.818363 0.773289 0.408636 O\n0.181637 0.226711 0.591364 O\n0.432854 0.752809 0.040684 O\n0.567146 0.247191 0.959316 O\n0.247191 0.567146 0.459316 O\n0.752809 0.432854 0.540684 O\n",
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{
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"structure_string": "Ba18 Ge46 O114\n1.0\n-5.943354 -10.294191 -0.000000\n-5.915836 10.278304 0.000000\n0.000000 0.000000 -19.511141\nBa Ge O\n18 46 114\ndirect\n0.000532 0.678617 0.762022 Ba\n0.677832 0.000000 0.762186 Ba\n0.321914 0.321383 0.762022 Ba\n0.999468 0.321383 0.262022 Ba\n0.322168 1.000000 0.262186 Ba\n0.678086 0.678617 0.262022 Ba\n0.000028 0.683479 0.551738 Ba\n0.683722 0.000000 0.551701 Ba\n0.316549 0.316521 0.551738 Ba\n0.999972 0.316521 0.051738 Ba\n0.316278 1.000000 0.051701 Ba\n0.683451 0.683479 0.051738 Ba\n0.000399 0.695494 0.970435 Ba\n0.694603 0.000000 0.969763 Ba\n0.304905 0.304506 0.970435 Ba\n0.999601 0.304506 0.470435 Ba\n0.305397 1.000000 0.469763 Ba\n0.695095 0.695494 0.470435 Ba\n0.000204 0.000000 0.498137 Ge\n0.999796 1.000000 0.998137 Ge\n0.666775 0.333374 0.772638 Ge\n0.333401 0.666626 0.772638 Ge\n0.333225 0.666626 0.272638 Ge\n0.666599 0.333374 0.272638 Ge\n0.666831 0.333347 0.522886 Ge\n0.333484 0.666653 0.522886 Ge\n0.333169 0.666653 0.022886 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"nsites": 178,
"nelements": 3,
"elements": [
"Ba",
"Ge",
"O"
],
"chemical_system": "Ba-Ge-O",
"density": 5.328348851538915,
"density_atomic": 0.07478700067406964,
"volume": 2380.092775424228,
"volume_molar": 8.052389727788634,
"formula_full": "Ba18 Ge46 O114",
"formula_reduced": "Ba9Ge23O57",
"formula_anonymous": "A9B23C57",
"energy": -1226.10512646,
"energy_per_atom": -6.88823104752809,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1147.78712646,
"band_gap": 0.0209999999999999,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 8.0007371,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:04.435000Z",
"spacegroup": 36
}
]
}