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{
"count": 146323,
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{
"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,
"nelements": 5,
"elements": [
"Sr",
"Ca",
"Mn",
"Cr",
"O"
],
"chemical_system": "Ca-Cr-Mn-O-Sr",
"density": 4.472544082801655,
"density_atomic": 0.09063337250632003,
"volume": 1765.354146882738,
"volume_molar": 6.644506977360978,
"formula_full": "Sr4 Ca28 Mn28 Cr4 O96",
"formula_reduced": "SrCa7Mn7CrO24",
"formula_anonymous": "ABC7D7E24",
"energy": -1231.80581942,
"energy_per_atom": -7.698786371375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1111.15381942,
"band_gap": 0.2398000000000002,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 92.0000446,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:59.937000Z",
"spacegroup": 1
},
{
"id": "mp-1212145",
"created_at": "2022-09-04T14:43:21.263901Z",
"structure_string": "K12 Be12 B12 P24 O100\n1.0\n12.718510 0.000000 -0.000000\n-0.000000 12.718510 -0.000000\n-0.000000 -0.000000 12.718510\nK Be B P O\n12 12 12 24 100\ndirect\n0.375012 0.375012 0.375012 K\n0.124988 0.624988 0.875012 K\n0.624988 0.875012 0.124988 K\n0.875012 0.124988 0.624988 K\n0.650214 0.650214 0.650214 K\n0.849786 0.349786 0.150214 K\n0.349786 0.150214 0.849786 K\n0.150214 0.849786 0.349786 K\n0.099507 0.099507 0.099507 K\n0.400493 0.900493 0.599507 K\n0.900493 0.599507 0.400493 K\n0.599507 0.400493 0.900493 K\n0.183591 0.566772 0.374838 Be\n0.316409 0.433228 0.874838 Be\n0.816409 0.066772 0.125162 Be\n0.374838 0.183591 0.566772 Be\n0.683591 0.933228 0.625162 Be\n0.874838 0.316409 0.433228 Be\n0.125162 0.816409 0.066772 Be\n0.625162 0.683591 0.933228 Be\n0.566772 0.374838 0.183591 Be\n0.066772 0.125162 0.816409 Be\n0.933228 0.625162 0.683591 Be\n0.433228 0.874838 0.316409 Be\n0.124903 0.141026 0.390562 B\n0.375097 0.858974 0.890562 B\n0.875097 0.641026 0.109438 B\n0.390562 0.124903 0.141026 B\n0.624903 0.358974 0.609438 B\n0.890562 0.375097 0.858974 B\n0.109438 0.875097 0.641026 B\n0.609438 0.624903 0.358974 B\n0.141026 0.390562 0.124903 B\n0.641026 0.109438 0.875097 B\n0.358974 0.609438 0.624903 B\n0.858974 0.890562 0.375097 B\n0.089530 0.356587 0.337998 P\n0.410470 0.643413 0.837998 P\n0.910470 0.856587 0.162002 P\n0.337998 0.089530 0.356587 P\n0.589530 0.143413 0.662002 P\n0.837998 0.410470 0.643413 P\n0.162002 0.910470 0.856587 P\n0.662002 0.589530 0.143413 P\n0.356587 0.337998 0.089530 P\n0.856587 0.162002 0.910470 P\n0.143413 0.662002 0.589530 P\n0.643413 0.837998 0.410470 P\n0.088280 0.606568 0.160387 P\n0.411720 0.393432 0.660387 P\n0.911720 0.106568 0.339613 P\n0.160387 0.088280 0.606568 P\n0.588280 0.893432 0.839613 P\n0.660387 0.411720 0.393432 P\n0.339613 0.911720 0.106568 P\n0.839613 0.588280 0.893432 P\n0.606568 0.160387 0.088280 P\n0.106568 0.339613 0.911720 P\n0.893432 0.839613 0.588280 P\n0.393432 0.660387 0.411720 P\n0.084040 0.121531 0.691680 O\n0.415960 0.878469 0.191680 O\n0.915960 0.621531 0.808320 O\n0.691680 0.084040 0.121531 O\n0.584040 0.378469 0.308320 O\n0.191680 0.415960 0.878469 O\n0.808320 0.915960 0.621531 O\n0.308320 0.584040 0.378469 O\n0.121531 0.691680 0.084040 O\n0.621531 0.808320 0.915960 O\n0.378469 0.308320 0.584040 O\n0.878469 0.191680 0.415960 O\n0.129836 0.622252 0.271657 O\n0.370164 0.377748 0.771657 O\n0.870164 0.122252 0.228343 O\n0.271657 0.129836 0.622252 O\n0.629836 0.877748 0.728343 O\n0.771657 0.370164 0.377748 O\n0.228343 0.870164 0.122252 O\n0.728343 0.629836 0.877748 O\n0.622252 0.271657 0.129836 O\n0.122252 0.228343 0.870164 O\n0.877748 0.728343 0.629836 O\n0.377748 0.771657 0.370164 O\n0.164717 0.442331 0.371456 O\n0.335283 0.557669 0.871456 O\n0.835283 0.942331 0.128544 O\n0.371456 0.164717 0.442331 O\n0.664717 0.057669 0.628544 O\n0.871456 0.335283 0.557669 O\n0.128544 0.835283 0.942331 O\n0.628544 0.664717 0.057669 O\n0.442331 0.371456 0.164717 O\n0.942331 0.128544 0.835283 O\n0.057669 0.628544 0.664717 O\n0.557669 0.871456 0.335283 O\n0.035459 0.102207 0.326652 O\n0.464541 0.897793 0.826652 O\n0.964541 0.602207 0.173348 O\n0.326652 0.035459 0.102207 O\n0.535459 0.397793 0.673348 O\n0.826652 0.464541 0.897793 O\n0.173348 0.964541 0.602207 O\n0.673348 0.535459 0.397793 O\n0.102207 0.326652 0.035459 O\n0.602207 0.173348 0.964541 O\n0.397793 0.673348 0.535459 O\n0.897793 0.826652 0.464541 O\n0.144908 0.253136 0.373397 O\n0.355092 0.746864 0.873397 O\n0.855092 0.753136 0.126603 O\n0.373397 0.144908 0.253136 O\n0.644908 0.246864 0.626603 O\n0.873397 0.355092 0.746864 O\n0.126603 0.855092 0.753136 O\n0.626603 0.644908 0.246864 O\n0.253136 0.373397 0.144908 O\n0.753136 0.126603 0.855092 O\n0.246864 0.626603 0.644908 O\n0.746864 0.873397 0.355092 O\n0.873697 0.873697 0.873697 O\n0.626303 0.126303 0.373697 O\n0.126303 0.373697 0.626303 O\n0.373697 0.626303 0.126303 O\n0.128339 0.621698 0.477504 O\n0.371661 0.378302 0.977504 O\n0.871661 0.121698 0.022496 O\n0.477504 0.128339 0.621698 O\n0.628339 0.878302 0.522496 O\n0.977504 0.371661 0.378302 O\n0.022496 0.871661 0.121698 O\n0.522496 0.628339 0.878302 O\n0.621698 0.477504 0.128339 O\n0.121698 0.022496 0.871661 O\n0.878302 0.522496 0.628339 O\n0.378302 0.977504 0.371661 O\n0.077380 0.350913 0.214277 O\n0.422620 0.649087 0.714277 O\n0.922620 0.850913 0.285723 O\n0.214277 0.077380 0.350913 O\n0.577380 0.149087 0.785723 O\n0.714277 0.422620 0.649087 O\n0.285723 0.922620 0.850913 O\n0.785723 0.577380 0.149087 O\n0.350913 0.214277 0.077380 O\n0.850913 0.285723 0.922620 O\n0.149087 0.785723 0.577380 O\n0.649087 0.714277 0.422620 O\n0.105298 0.122576 0.502620 O\n0.394702 0.877424 0.002620 O\n0.894702 0.622576 0.997380 O\n0.502620 0.105298 0.122576 O\n0.605298 0.377424 0.497380 O\n0.002620 0.394702 0.877424 O\n0.997380 0.894702 0.622576 O\n0.497380 0.605298 0.377424 O\n0.122576 0.502620 0.105298 O\n0.622576 0.997380 0.894702 O\n0.377424 0.497380 0.605298 O\n0.877424 0.002620 0.394702 O\n",
"nsites": 160,
"nelements": 5,
"elements": [
"K",
"Be",
"B",
"P",
"O"
],
"chemical_system": "B-Be-K-O-P",
"density": 2.4620260097203484,
"density_atomic": 0.07776985250554168,
"volume": 2057.3524938677083,
"volume_molar": 7.743541444380234,
"formula_full": "K12 Be12 B12 P24 O100",
"formula_reduced": "K3Be3B3P6O25",
"formula_anonymous": "A3B3C3D6E25",
"energy": -1197.39268356,
"energy_per_atom": -7.48370427225,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1128.69268356,
"band_gap": 0.002,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9999999,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:14.167000Z",
"spacegroup": 213
},
{
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{
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{
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0.997225 Cr\n0.251715 0.998276 0.500726 Cr\n0.249670 0.249331 0.996089 Cr\n0.250795 0.250607 0.502290 Cr\n0.996068 0.251693 0.247776 Cr\n0.999134 0.251286 0.750120 Cr\n0.102012 0.266975 0.105359 O\n0.103457 0.270107 0.609362 O\n0.104289 0.771041 0.102977 O\n0.104193 0.771057 0.603128 O\n0.609793 0.266526 0.107645 O\n0.603776 0.269587 0.602005 O\n0.604166 0.770412 0.102960 O\n0.604081 0.770340 0.603100 O\n0.399280 0.232599 0.397211 O\n0.396654 0.228825 0.893198 O\n0.396088 0.729376 0.396936 O\n0.396155 0.729577 0.896823 O\n0.888962 0.233265 0.390971 O\n0.895306 0.230451 0.896730 O\n0.896144 0.729739 0.397237 O\n0.896267 0.729844 0.897105 O\n0.141664 0.235949 0.361788 O\n0.145867 0.230738 0.854577 O\n0.146239 0.729726 0.353052 O\n0.146165 0.729809 0.852835 O\n0.646245 0.229602 0.354119 O\n0.645757 0.230300 0.853427 O\n0.646190 0.729407 0.353093 O\n0.646040 0.729409 0.852960 O\n0.358566 0.264672 0.140667 O\n0.353506 0.269027 0.647744 O\n0.354210 0.770644 0.146646 O\n0.354279 0.770571 0.646869 O\n0.853118 0.269941 0.145189 O\n0.853129 0.269172 0.645727 O\n0.853997 0.770889 0.147023 O\n0.854110 0.770860 0.647190 O\n0.357125 0.486393 0.143272 O\n0.353928 0.480582 0.647081 O\n0.355205 0.978806 0.144808 O\n0.354311 0.978947 0.647205 O\n0.854409 0.479519 0.146755 O\n0.854120 0.479259 0.647149 O\n0.852902 0.979654 0.145519 O\n0.853415 0.980717 0.645840 O\n0.142306 0.013672 0.359604 O\n0.146290 0.018418 0.854833 O\n0.144451 0.521704 0.355012 O\n0.145833 0.520915 0.852132 O\n0.646050 0.019938 0.353184 O\n0.646491 0.020373 0.852621 O\n0.646178 0.521094 0.354276 O\n0.645155 0.519927 0.853809 O\n0.398754 0.017649 0.398328 O\n0.397880 0.019608 0.896342 O\n0.395466 0.520087 0.396666 O\n0.394455 0.522151 0.893859 O\n0.889547 0.016101 0.390946 O\n0.895308 0.019458 0.897064 O\n0.895495 0.520787 0.397373 O\n0.896103 0.520403 0.897013 O\n0.101935 0.481712 0.101397 O\n0.103583 0.479374 0.603772 O\n0.104219 0.980792 0.105506 O\n0.105163 0.979702 0.607858 O\n0.609637 0.484169 0.108137 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O\n0.759654 0.874198 0.460795 O\n0.760621 0.874772 0.959999 O\n",
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"elements": [
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"volume_molar": 6.643339891001573,
"formula_full": "Sr4 Ca28 Mn24 Cr8 O96",
"formula_reduced": "SrCa7Mn6Cr2O24",
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"updated_at": "2021-11-28T01:36:03.899000Z",
"spacegroup": 1
},
{
"id": "mp-27650",
"created_at": "2022-09-04T14:47:28.898680Z",
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"elements": [
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"density": 1.5205428277705215,
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"formula_full": "Rb8 B80 H72",
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"updated_at": "2021-11-28T01:38:15.233000Z",
"spacegroup": 33
},
{
"id": "mp-15125",
"created_at": "2022-09-04T14:48:04.282712Z",
"structure_string": "Rb16 Cd8 Si40 O96\n1.0\n13.622084 0.000000 0.000000\n0.000000 13.892559 0.000000\n0.000000 0.000000 14.125496\nRb Cd Si O\n16 8 40 96\ndirect\n0.124940 0.127878 0.145191 Rb\n0.624940 0.372122 0.854809 Rb\n0.875060 0.627878 0.354809 Rb\n0.375060 0.872122 0.645191 Rb\n0.875060 0.872122 0.854809 Rb\n0.375060 0.627878 0.145191 Rb\n0.124940 0.372122 0.645191 Rb\n0.624940 0.127878 0.354809 Rb\n0.866201 0.377479 0.121430 Rb\n0.366201 0.122521 0.878570 Rb\n0.133799 0.877479 0.378570 Rb\n0.633799 0.622521 0.621430 Rb\n0.133799 0.622521 0.878570 Rb\n0.633799 0.877479 0.121430 Rb\n0.866201 0.122521 0.621430 Rb\n0.366201 0.377479 0.378570 Rb\n0.387067 0.837948 0.939297 Cd\n0.887067 0.662052 0.060703 Cd\n0.612933 0.337948 0.560703 Cd\n0.112933 0.162052 0.439297 Cd\n0.612933 0.162052 0.060703 Cd\n0.112933 0.337948 0.939297 Cd\n0.387067 0.662052 0.439297 Cd\n0.887067 0.837948 0.560703 Cd\n0.342525 0.913100 0.160385 Si\n0.842525 0.586900 0.839615 Si\n0.657475 0.413100 0.339615 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"updated_at": "2021-11-28T01:38:26.026000Z",
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},
{
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}
]
}