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{
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"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=chemical_system&page=1729",
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"results": [
{
"id": "mp-1047900",
"created_at": "2022-09-04T14:45:33.414268Z",
"structure_string": "Ba4 Mg4 W4 F28\n1.0\n10.228454 0.000000 0.000000\n0.000000 5.722481 0.000000\n0.000000 0.446072 9.927589\nBa Mg W F\n4 4 4 28\ndirect\n0.327581 0.732603 0.496858 Ba\n0.827581 0.267397 0.003142 Ba\n0.672419 0.267397 0.503142 Ba\n0.172419 0.732603 0.996858 Ba\n0.392774 0.312937 0.809981 Mg\n0.892774 0.687063 0.690019 Mg\n0.107226 0.312937 0.309981 Mg\n0.607226 0.687063 0.190019 Mg\n0.611802 0.806373 0.814848 W\n0.388198 0.193627 0.185152 W\n0.888198 0.806373 0.314848 W\n0.111802 0.193627 0.685152 W\n0.454100 0.866314 0.123448 F\n0.059528 0.625823 0.375645 F\n0.718343 0.511208 0.749753 F\n0.281657 0.488792 0.250247 F\n0.458346 0.103386 0.377417 F\n0.803046 0.736188 0.508382 F\n0.787951 0.973695 0.749442 F\n0.958346 0.896614 0.122583 F\n0.440472 0.625823 0.875645 F\n0.218343 0.488792 0.750247 F\n0.045900 0.866314 0.623448 F\n0.545900 0.133686 0.876552 F\n0.287951 0.026305 0.750558 F\n0.958568 0.604680 0.868827 F\n0.541654 0.896614 0.622583 F\n0.041654 0.103386 0.877417 F\n0.212049 0.026305 0.250558 F\n0.954100 0.133686 0.376553 F\n0.458568 0.395320 0.631173 F\n0.940472 0.374177 0.624355 F\n0.041432 0.395320 0.131173 F\n0.712049 0.973695 0.249442 F\n0.541432 0.604680 0.368827 F\n0.303046 0.263812 0.991618 F\n0.196954 0.263812 0.491618 F\n0.696954 0.736188 0.008382 F\n0.559528 0.374177 0.124355 F\n0.781657 0.511208 0.249753 F\n",
"nsites": 40,
"nelements": 4,
"elements": [
"Ba",
"Mg",
"W",
"F"
],
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"density": 5.4691184106684725,
"density_atomic": 0.06883698595911399,
"volume": 581.0829664122448,
"volume_molar": 8.748408542432225,
"formula_full": "Ba4 Mg4 W4 F28",
"formula_reduced": "BaMgWF7",
"formula_anonymous": "ABCD7",
"energy": -256.43030663,
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"energy_uncorrected": -225.74230663000003,
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"updated_at": "2021-11-28T01:37:07.188000Z",
"spacegroup": 14
},
{
"id": "mp-1049304",
"created_at": "2022-09-04T14:48:25.291530Z",
"structure_string": "Ba6 Mn6 F33\n1.0\n3.868030 -6.699624 0.000000\n3.868030 6.699624 0.000000\n0.000000 0.000000 14.087523\nBa Mn F\n6 6 33\ndirect\n0.538485 0.163956 0.662846 Ba\n0.149448 0.413496 0.815483 Ba\n0.625470 0.461515 0.996179 Ba\n0.586504 0.735952 0.482149 Ba\n0.264048 0.850552 0.148816 Ba\n0.836044 0.374530 0.329512 Ba\n0.540246 0.960911 0.906893 Mn\n0.850080 0.804342 0.722075 Mn\n0.195658 0.045738 0.388742 Mn\n0.420665 0.459754 0.240226 Mn\n0.954262 0.149920 0.055408 Mn\n0.039089 0.579335 0.573560 Mn\n0.677523 0.046135 0.031131 F\n0.440598 0.697226 0.945597 F\n0.368612 0.322477 0.364464 F\n0.135033 0.515918 0.467139 F\n0.521936 0.300763 0.191348 F\n0.925903 0.577393 0.176173 F\n0.484082 0.619115 0.133806 F\n0.422607 0.348510 0.842840 F\n0.778827 0.478064 0.524682 F\n0.219263 0.255889 0.079398 F\n0.380885 0.864967 0.800473 F\n0.953865 0.631388 0.697797 F\n0.359585 0.024092 0.984581 F\n0.996426 0.399975 0.014301 F\n0.664507 0.640415 0.317914 F\n0.302774 0.743372 0.612264 F\n0.975681 0.101227 0.929935 F\n0.036626 0.780737 0.412731 F\n0.990995 0.091707 0.414476 F\n0.975908 0.335493 0.651248 F\n0.100712 0.009005 0.747809 F\n0.600025 0.596451 0.680968 F\n0.403549 0.003574 0.347634 F\n0.125545 0.024319 0.263268 F\n0.744111 0.963374 0.746065 F\n0.699237 0.221173 0.858015 F\n0.256628 0.559402 0.278930 F\n0.811430 0.711068 0.844693 F\n0.899638 0.188570 0.178026 F\n0.908293 0.899288 0.081143 F\n0.651490 0.074097 0.509507 F\n0.898773 0.874455 0.596602 F\n0.288932 0.100362 0.511359 F\n",
"nsites": 45,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"F"
],
"chemical_system": "Ba-F-Mn",
"density": 4.049443496958176,
"density_atomic": 0.06163219235826203,
"volume": 730.1379080987305,
"volume_molar": 9.77109612618333,
"formula_full": "Ba6 Mn6 F33",
"formula_reduced": "Ba2Mn2F11",
"formula_anonymous": "A2B2C11",
"energy": -274.38075308,
"energy_per_atom": -6.0973500684444435,
"energy_above_hull": null,
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"energy_uncorrected": -249.12675308,
"band_gap": 1.6667,
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"is_magnetic": true,
"total_magnetization": 21.1462767,
"is_theoretical": true,
"updated_at": "2021-11-28T01:39:21.617000Z",
"spacegroup": 145
},
{
"id": "mp-540958",
"created_at": "2022-09-04T14:41:08.025366Z",
"structure_string": "Ba4 Mn4 F20\n1.0\n5.025804 0.000000 0.000000\n0.000000 5.908299 0.000000\n0.000000 0.000000 14.362563\nBa Mn F\n4 4 20\ndirect\n0.745085 0.635576 0.660821 Ba\n0.245085 0.864424 0.339179 Ba\n0.254915 0.135576 0.839179 Ba\n0.754915 0.364424 0.160821 Ba\n0.338869 0.118537 0.584950 Mn\n0.838869 0.381463 0.415050 Mn\n0.661131 0.618537 0.915050 Mn\n0.161131 0.881463 0.084950 Mn\n0.994228 0.615095 0.484364 F\n0.494228 0.884905 0.515636 F\n0.005772 0.115095 0.015636 F\n0.505772 0.384905 0.984364 F\n0.680985 0.617449 0.322290 F\n0.180985 0.882551 0.677710 F\n0.319015 0.117449 0.177710 F\n0.819015 0.382551 0.822290 F\n0.201081 0.360698 0.657207 F\n0.701081 0.139302 0.342793 F\n0.798919 0.860698 0.842793 F\n0.298919 0.639302 0.157207 F\n0.631034 0.118751 0.668220 F\n0.131034 0.381249 0.331780 F\n0.368966 0.618751 0.831780 F\n0.868966 0.881249 0.168220 F\n0.559463 0.371452 0.504591 F\n0.059463 0.128548 0.495409 F\n0.440537 0.871452 0.995409 F\n0.940537 0.628548 0.004591 F\n",
"nsites": 28,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"F"
],
"chemical_system": "Ba-F-Mn",
"density": 4.4738337535220625,
"density_atomic": 0.06565352845026054,
"volume": 426.48126705349813,
"volume_molar": 9.172607934640414,
"formula_full": "Ba4 Mn4 F20",
"formula_reduced": "BaMnF5",
"formula_anonymous": "ABC5",
"energy": -178.15332924,
"energy_per_atom": -6.362618901428571,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
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"energy_uncorrected": -162.24132924,
"band_gap": 1.4957,
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"total_magnetization": 16.0006989,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:13.110000Z",
"spacegroup": 19
},
{
"id": "mp-556850",
"created_at": "2022-09-04T14:40:54.359247Z",
"structure_string": "Ba2 Mn2 F8\n1.0\n2.140532 -7.725842 0.000000\n2.140532 7.725842 0.000000\n0.000000 0.000000 6.098061\nBa Mn F\n2 2 8\ndirect\n0.157654 0.842346 0.053523 Ba\n0.842346 0.157654 0.553523 Ba\n0.583551 0.416449 0.502676 Mn\n0.416449 0.583551 0.002676 Mn\n0.081343 0.918657 0.475997 F\n0.918657 0.081343 0.975997 F\n0.537647 0.462353 0.158838 F\n0.462353 0.537647 0.658838 F\n0.298973 0.701027 0.808341 F\n0.701027 0.298973 0.308341 F\n0.335497 0.664503 0.281024 F\n0.664503 0.335497 0.781024 F\n",
"nsites": 12,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"F"
],
"chemical_system": "Ba-F-Mn",
"density": 4.417164096307837,
"density_atomic": 0.05949657135094334,
"volume": 201.69229465707247,
"volume_molar": 10.121828238602385,
"formula_full": "Ba2 Mn2 F8",
"formula_reduced": "BaMnF4",
"formula_anonymous": "ABC4",
"energy": -80.17454991999999,
"energy_per_atom": -6.681212493333333,
"energy_above_hull": null,
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"energy_uncorrected": -73.14254992,
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"is_theoretical": false,
"updated_at": "2021-11-28T01:35:00.956000Z",
"spacegroup": 36
},
{
"id": "mp-1206760",
"created_at": "2022-09-04T14:40:52.141729Z",
"structure_string": "Ba3 Mn1 F6\n1.0\n2.039665 3.095138 -6.797275\n-3.449917 -6.068433 3.979505\n-3.923543 6.335722 -1.833322\nBa Mn F\n3 1 6\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Mn\n0.757290 0.945919 0.272358 F\n0.242710 0.054081 0.727642 F\n0.612459 0.699230 0.773244 F\n0.387541 0.300770 0.226756 F\n0.925591 0.631473 0.916785 F\n0.074409 0.368527 0.083215 F\n",
"nsites": 10,
"nelements": 3,
"elements": [
"Ba",
"Mn",
"F"
],
"chemical_system": "Ba-F-Mn",
"density": 4.51227708494182,
"density_atomic": 0.046777629626769505,
"volume": 213.777399149727,
"volume_molar": 12.873975889863603,
"formula_full": "Ba3 Mn1 F6",
"formula_reduced": "Ba3MnF6",
"formula_anonymous": "AB3C6",
"energy": -58.1675799,
"energy_per_atom": -5.81675799,
"energy_above_hull": null,
"is_stable": null,
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"band_gap": 0.0,
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"is_theoretical": true,
"updated_at": "2021-11-28T01:35:01.557000Z",
"spacegroup": 2
},
{
"id": "mp-1237261",
"created_at": "2022-09-04T14:47:40.395560Z",
"structure_string": "Ba3 Mn1 F12\n1.0\n7.050037 4.123446 0.000000\n-7.050037 4.123446 0.000000\n0.000000 0.311790 6.792944\nBa Mn F\n3 1 12\ndirect\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.000000 Ba\n0.500000 0.000000 0.000000 Ba\n0.000000 0.000000 0.000000 Mn\n0.139911 0.281360 0.223194 F\n0.860089 0.718640 0.776806 F\n0.723375 0.292195 0.220704 F\n0.718640 0.860089 0.776806 F\n0.276625 0.707805 0.779296 F\n0.281360 0.139911 0.223194 F\n0.014630 0.195980 0.836012 F\n0.707805 0.276625 0.779296 F\n0.985370 0.804020 0.163988 F\n0.292195 0.723375 0.220704 F\n0.804020 0.985370 0.163988 F\n0.195980 0.014630 0.836012 F\n",
"nsites": 16,
"nelements": 3,
"elements": [
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"Mn",
"F"
],
"chemical_system": "Ba-F-Mn",
"density": 2.9216729420119765,
"density_atomic": 0.040511679193779654,
"volume": 394.94783525183306,
"volume_molar": 14.86519660464893,
"formula_full": "Ba3 Mn1 F12",
"formula_reduced": "Ba3MnF12",
"formula_anonymous": "AB3C12",
"energy": -84.55708956000001,
"energy_per_atom": -5.2848180975000005,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:38:19.398000Z",
"spacegroup": 12
},
{
"id": "mp-1215085",
"created_at": "2022-09-04T14:46:22.113663Z",
"structure_string": "Ba3 Mn1 F12\n1.0\n-1.494519 -2.588582 -7.278880\n-4.026606 -6.974286 -2.857388\n-4.610936 7.311649 1.428694\nBa Mn F\n3 1 12\ndirect\n0.500000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Mn\n0.806664 0.615686 0.776907 F\n0.193336 0.384314 0.223093 F\n0.734661 0.905702 0.479196 F\n0.193336 0.161221 0.776907 F\n0.265339 0.094298 0.520804 F\n0.806664 0.838779 0.223093 F\n0.188874 0.878314 0.832169 F\n0.265339 0.573494 0.479196 F\n0.811126 0.121686 0.167831 F\n0.734661 0.426506 0.520804 F\n0.811126 0.953855 0.832169 F\n0.188874 0.046145 0.167831 F\n",
"nsites": 16,
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"elements": [
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"Mn",
"F"
],
"chemical_system": "Ba-F-Mn",
"density": 3.012472816655183,
"density_atomic": 0.04177070286459746,
"volume": 383.04359042904,
"volume_molar": 14.417140117371675,
"formula_full": "Ba3 Mn1 F12",
"formula_reduced": "Ba3MnF12",
"formula_anonymous": "AB3C12",
"energy": -84.13601630000001,
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"updated_at": "2021-11-28T01:37:25.509000Z",
"spacegroup": 12
},
{
"id": "mp-1228567",
"created_at": "2022-09-04T14:42:10.147999Z",
"structure_string": "Ba4 Na2 Mn6 F22\n1.0\n12.125411 -3.558444 0.000000\n12.125411 3.558444 0.000000\n11.081115 0.000000 6.074292\nBa Na Mn F\n4 2 6 22\ndirect\n0.688650 0.688650 0.688650 Ba\n0.188650 0.188650 0.188650 Ba\n0.310146 0.310146 0.310146 Ba\n0.810146 0.810146 0.810146 Ba\n0.499814 0.499814 0.499814 Na\n0.999814 0.999814 0.999814 Na\n0.197761 0.744405 0.306706 Mn\n0.744405 0.306706 0.197761 Mn\n0.306706 0.197761 0.744405 Mn\n0.244405 0.697761 0.806706 Mn\n0.697761 0.806706 0.244405 Mn\n0.806706 0.244405 0.697761 Mn\n0.574142 0.574142 0.574142 F\n0.074142 0.074142 0.074142 F\n0.430480 0.430480 0.430480 F\n0.930480 0.930480 0.930480 F\n0.337610 0.671820 0.907936 F\n0.671820 0.907936 0.337610 F\n0.907936 0.337610 0.671820 F\n0.171820 0.837610 0.407936 F\n0.837610 0.407936 0.171820 F\n0.407936 0.171820 0.837610 F\n0.675026 0.313810 0.089695 F\n0.313810 0.089695 0.675026 F\n0.089695 0.675026 0.313810 F\n0.813810 0.175026 0.589695 F\n0.175026 0.589695 0.813810 F\n0.589695 0.813810 0.175026 F\n0.509416 0.220903 0.017780 F\n0.220903 0.017780 0.509416 F\n0.017780 0.509416 0.220903 F\n0.720903 0.009416 0.517780 F\n0.009416 0.517780 0.720903 F\n0.517780 0.720903 0.009416 F\n",
"nsites": 34,
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"elements": [
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"Na",
"Mn",
"F"
],
"chemical_system": "Ba-F-Mn-Na",
"density": 4.254066337892176,
"density_atomic": 0.06486294335600795,
"volume": 524.1821946529157,
"volume_molar": 9.284408706134052,
"formula_full": "Ba4 Na2 Mn6 F22",
"formula_reduced": "Ba2NaMn3F11",
"formula_anonymous": "AB2C3D11",
"energy": -222.36509572,
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"updated_at": "2021-11-28T01:35:42.496000Z",
"spacegroup": 161
},
{
"id": "mp-1197574",
"created_at": "2022-09-04T14:39:45.845035Z",
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"elements": [
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"formula_full": "Ba12 Na4 Mn16 Si24 O88 F4",
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"updated_at": "2021-11-28T01:34:44.109000Z",
"spacegroup": 62
},
{
"id": "mp-1214575",
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"structure_string": "Ba10 Mn6 O24 F2\n1.0\n5.289684 -9.162001 0.000000\n5.289684 9.162001 0.000000\n0.000000 0.000000 7.936738\nBa Mn O F\n10 6 24 2\ndirect\n0.333333 0.666667 0.997808 Ba\n0.666667 0.333333 0.002192 Ba\n0.666667 0.333333 0.497808 Ba\n0.333333 0.666667 0.502192 Ba\n0.243292 0.251516 0.250000 Ba\n0.756708 0.748484 0.750000 Ba\n0.748484 0.991776 0.250000 Ba\n0.251516 0.008224 0.750000 Ba\n0.008224 0.756708 0.250000 Ba\n0.991776 0.243292 0.750000 Ba\n0.398488 0.028299 0.250000 Mn\n0.601512 0.971701 0.750000 Mn\n0.971701 0.370189 0.250000 Mn\n0.028299 0.629811 0.750000 Mn\n0.629811 0.601512 0.250000 Mn\n0.370189 0.398488 0.750000 Mn\n0.157669 0.483235 0.250000 O\n0.842331 0.516765 0.750000 O\n0.516765 0.674434 0.250000 O\n0.483235 0.325566 0.750000 O\n0.325566 0.842331 0.250000 O\n0.674434 0.157669 0.750000 O\n0.586822 0.123099 0.250000 O\n0.413178 0.876901 0.750000 O\n0.876901 0.463723 0.250000 O\n0.123099 0.536277 0.750000 O\n0.536277 0.413178 0.250000 O\n0.463723 0.586822 0.750000 O\n0.343295 0.086089 0.077281 O\n0.656705 0.913911 0.922719 O\n0.913911 0.257207 0.077281 O\n0.656705 0.913911 0.577281 O\n0.086089 0.742793 0.922719 O\n0.343295 0.086089 0.422719 O\n0.742793 0.656705 0.077281 O\n0.086089 0.742793 0.577281 O\n0.257207 0.343295 0.922719 O\n0.913911 0.257207 0.422719 O\n0.257207 0.343295 0.577281 O\n0.742793 0.656705 0.422719 O\n0.000000 0.000000 0.250000 F\n0.000000 0.000000 0.750000 F\n",
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"formula_full": "Ba10 Mn6 O24 F2",
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},
{
"id": "mp-1189956",
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"structure_string": "Ba2 Mn2 O2 F10\n1.0\n8.077134 0.000000 0.000000\n0.000000 5.623929 0.000000\n0.000000 2.308295 5.872215\nBa Mn O F\n2 2 2 10\ndirect\n0.250000 0.906953 0.377155 Ba\n0.750000 0.093047 0.622845 Ba\n0.000000 0.500000 0.000000 Mn\n0.500000 0.500000 0.000000 Mn\n0.250000 0.329922 0.574825 O\n0.750000 0.670078 0.425175 O\n0.250000 0.390262 0.034600 F\n0.750000 0.609738 0.965400 F\n0.036358 0.704627 0.172337 F\n0.536358 0.295373 0.827663 F\n0.963642 0.295373 0.827663 F\n0.463642 0.704627 0.172337 F\n0.031813 0.788553 0.723188 F\n0.531813 0.211447 0.276812 F\n0.968187 0.211447 0.276812 F\n0.468187 0.788553 0.723188 F\n",
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"formula_full": "Ba2 Mn2 O2 F10",
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},
{
"id": "mp-1204197",
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"structure_string": "Ba10 Mn6 O24 F2\n1.0\n5.258076 -9.107254 0.000000\n5.258076 9.107254 0.000000\n0.000000 0.000000 7.780555\nBa Mn O F\n10 6 24 2\ndirect\n0.666667 0.333333 0.501205 Ba\n0.333333 0.666667 0.001205 Ba\n0.333333 0.666667 0.498795 Ba\n0.666667 0.333333 0.998795 Ba\n0.232505 0.990425 0.750000 Ba\n0.009575 0.242079 0.750000 Ba\n0.757921 0.767495 0.750000 Ba\n0.767495 0.009575 0.250000 Ba\n0.990425 0.757921 0.250000 Ba\n0.242079 0.232505 0.250000 Ba\n0.968308 0.596146 0.750000 Mn\n0.403854 0.372163 0.750000 Mn\n0.627837 0.031692 0.750000 Mn\n0.031692 0.403854 0.250000 Mn\n0.596146 0.627837 0.250000 Mn\n0.372163 0.968308 0.250000 Mn\n0.156291 0.678546 0.750000 O\n0.321454 0.477745 0.750000 O\n0.522255 0.843709 0.750000 O\n0.843709 0.321454 0.250000 O\n0.678546 0.522255 0.250000 O\n0.477745 0.156291 0.250000 O\n0.880916 0.407487 0.750000 O\n0.592513 0.473429 0.750000 O\n0.526571 0.119084 0.750000 O\n0.119084 0.592513 0.250000 O\n0.407487 0.526571 0.250000 O\n0.473429 0.880916 0.250000 O\n0.906128 0.648657 0.574961 O\n0.351343 0.257471 0.574961 O\n0.742529 0.093872 0.574961 O\n0.093872 0.351343 0.074961 O\n0.648657 0.742529 0.074961 O\n0.257471 0.906128 0.074961 O\n0.093872 0.351343 0.425039 O\n0.648657 0.742529 0.425039 O\n0.257471 0.906128 0.425039 O\n0.906128 0.648657 0.925039 O\n0.351343 0.257471 0.925039 O\n0.742529 0.093872 0.925039 O\n0.000000 0.000000 0.500000 F\n0.000000 0.000000 0.000000 F\n",
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"updated_at": "2021-11-28T01:36:34.809000Z",
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}
]
}