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{
"id": "mp-849629",
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"structure_string": "Mn12 O14 F10\n1.0\n5.675916 0.000000 0.000000\n0.000000 4.558699 0.000000\n0.000000 0.034883 15.371520\nMn O F\n12 14 10\ndirect\n0.150742 0.014408 0.407411 Mn\n0.839479 0.029738 0.243708 Mn\n0.160521 0.029738 0.743708 Mn\n0.846354 0.001665 0.576260 Mn\n0.849258 0.014408 0.907411 Mn\n0.153646 0.001665 0.076260 Mn\n0.351103 0.512510 0.591123 Mn\n0.348911 0.499266 0.920912 Mn\n0.651089 0.499266 0.420912 Mn\n0.364304 0.505534 0.260741 Mn\n0.648897 0.512510 0.091123 Mn\n0.635696 0.505534 0.760741 Mn\n0.113295 0.240690 0.301887 O\n0.117419 0.221042 0.634656 O\n0.112487 0.219127 0.967518 O\n0.882581 0.221042 0.134656 O\n0.887513 0.219127 0.467518 O\n0.886705 0.240690 0.801887 O\n0.602080 0.281512 0.313352 O\n0.397920 0.281512 0.813352 O\n0.381335 0.726864 0.363207 O\n0.618886 0.717343 0.530525 O\n0.618665 0.726864 0.863207 O\n0.381114 0.717343 0.030525 O\n0.610544 0.732879 0.197226 O\n0.389456 0.732879 0.697226 O\n0.379406 0.260015 0.153884 F\n0.383026 0.253568 0.486999 F\n0.616974 0.253568 0.986999 F\n0.620594 0.260015 0.653884 F\n0.118220 0.754718 0.513217 F\n0.875574 0.774448 0.347407 F\n0.881780 0.754718 0.013217 F\n0.127488 0.754671 0.189967 F\n0.124426 0.774448 0.847407 F\n0.872512 0.754671 0.689967 F\n",
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"spacegroup": 7
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{
"id": "mp-1522086",
"created_at": "2022-09-04T14:41:09.461255Z",
"structure_string": "Ca1 Nd1 Zr1 Cr1 O6\n1.0\n-0.000000 -4.016098 -4.016098\n4.016098 0.000000 -4.016098\n4.016098 -4.016098 -0.000000\nCa Nd Zr Cr O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ca\n0.750000 0.750000 0.750000 Nd\n0.500000 0.500000 0.500000 Zr\n-0.000000 -0.000000 -0.000000 Cr\n0.756362 0.243638 0.243638 O\n0.243638 0.756362 0.756362 O\n0.756362 0.243638 0.756362 O\n0.243638 0.756362 0.243638 O\n0.756362 0.756362 0.243638 O\n0.243638 0.243638 0.756362 O\n",
"nsites": 10,
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"Zr",
"Cr",
"O"
],
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"density": 5.428714966291629,
"density_atomic": 0.0771892993501733,
"volume": 129.5516358379479,
"volume_molar": 7.801781867043829,
"formula_full": "Ca1 Nd1 Zr1 Cr1 O6",
"formula_reduced": "CaNdZrCrO6",
"formula_anonymous": "ABCDE6",
"energy": -86.73179574,
"energy_per_atom": -8.673179573999999,
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"spacegroup": 216
},
{
"id": "mp-1225753",
"created_at": "2022-09-04T14:41:08.777942Z",
"structure_string": "Eu4 Mn2 Rh2 O12\n1.0\n5.755291 0.000000 0.000000\n0.000000 5.544045 0.000000\n0.000000 5.450862 7.700059\nEu Mn Rh O\n4 2 2 12\ndirect\n0.559302 0.736316 0.750009 Eu\n0.059302 0.263684 0.749991 Eu\n0.440698 0.263684 0.249991 Eu\n0.940698 0.736316 0.250009 Eu\n0.500000 0.000000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.500000 0.500000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.802694 0.247302 0.951806 O\n0.302694 0.752698 0.548194 O\n0.201596 0.353658 0.451828 O\n0.701596 0.646342 0.048172 O\n0.197306 0.752698 0.048194 O\n0.697306 0.247302 0.451806 O\n0.798404 0.646342 0.548172 O\n0.298404 0.353658 0.951828 O\n0.970604 0.851295 0.744722 O\n0.470604 0.148705 0.755278 O\n0.029396 0.148705 0.255278 O\n0.529396 0.851295 0.244722 O\n",
"nsites": 20,
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"formula_full": "Eu4 Mn2 Rh2 O12",
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"spacegroup": 14
},
{
"id": "mp-11643",
"created_at": "2022-09-04T14:41:08.778439Z",
"structure_string": "K4 Mg2 P4 Se12\n1.0\n13.041087 0.000000 0.000000\n0.000000 6.580990 0.000000\n0.000000 4.783531 7.730076\nK Mg P Se\n4 2 4 12\ndirect\n0.196400 0.654912 0.053706 K\n0.696400 0.345088 0.446294 K\n0.803600 0.345088 0.946294 K\n0.303600 0.654912 0.553706 K\n0.000000 0.000000 0.500000 Mg\n0.500000 0.000000 0.000000 Mg\n0.475627 0.352977 0.135595 P\n0.524373 0.647023 0.864405 P\n0.024373 0.352977 0.635595 P\n0.975627 0.647023 0.364405 P\n0.546626 0.453449 0.729583 Se\n0.046626 0.546551 0.770417 Se\n0.453374 0.546551 0.270417 Se\n0.953374 0.453449 0.229583 Se\n0.600910 0.087524 0.233159 Se\n0.100910 0.912476 0.266841 Se\n0.399090 0.912476 0.766841 Se\n0.899090 0.087524 0.733159 Se\n0.338366 0.186463 0.100142 Se\n0.838366 0.813537 0.399858 Se\n0.661634 0.813537 0.899858 Se\n0.161634 0.186463 0.600142 Se\n",
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"elements": [
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],
"chemical_system": "K-Mg-P-Se",
"density": 3.1948709094540653,
"density_atomic": 0.03316147916235615,
"volume": 663.4203466102832,
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"formula_full": "K4 Mg2 P4 Se12",
"formula_reduced": "K2Mg(PSe3)2",
"formula_anonymous": "AB2C2D6",
"energy": -92.81342605999998,
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"spacegroup": 14
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{
"id": "mp-1221336",
"created_at": "2022-09-04T14:41:08.786468Z",
"structure_string": "Na6 Li2 Mg8 Si24 O60\n1.0\n5.147504 -8.936110 0.000000\n5.147504 8.936110 0.000000\n0.000000 0.000000 14.348384\nNa Li Mg Si O\n6 2 8 24 60\ndirect\n0.833295 0.168826 0.500009 Na\n0.168826 0.833295 0.000009 Na\n0.166705 0.831174 0.500009 Na\n0.831174 0.166705 0.000009 Na\n0.500000 0.500000 0.749995 Na\n0.500000 0.500000 0.249995 Na\n0.000000 0.500000 0.749928 Li\n0.500000 0.000000 0.249928 Li\n0.838413 0.177052 0.750054 Mg\n0.822948 0.161587 0.250054 Mg\n0.177052 0.838413 0.250054 Mg\n0.161587 0.822948 0.750054 Mg\n0.500000 0.000000 0.750330 Mg\n0.000000 0.000000 0.749866 Mg\n0.000000 0.500000 0.250330 Mg\n0.000000 0.000000 0.249866 Mg\n0.853095 0.614743 0.612046 Si\n0.385382 0.735164 0.611210 Si\n0.263479 0.149956 0.611321 Si\n0.849517 0.613459 0.388683 Si\n0.385463 0.738592 0.387884 Si\n0.264575 0.149690 0.388814 Si\n0.735164 0.385382 0.111210 Si\n0.149956 0.263479 0.111321 Si\n0.614743 0.853095 0.112046 Si\n0.738592 0.385463 0.887884 Si\n0.149690 0.264575 0.888814 Si\n0.613459 0.849517 0.888683 Si\n0.150483 0.386541 0.388683 Si\n0.614537 0.261408 0.387884 Si\n0.735425 0.850310 0.388814 Si\n0.146905 0.385257 0.612046 Si\n0.614618 0.264836 0.611210 Si\n0.736521 0.850044 0.611321 Si\n0.261408 0.614537 0.887884 Si\n0.850310 0.735425 0.888814 Si\n0.386541 0.150483 0.888683 Si\n0.264836 0.614618 0.111210 Si\n0.850044 0.736521 0.111321 Si\n0.385257 0.146905 0.112046 Si\n0.897277 0.634577 0.499632 O\n0.365745 0.762863 0.500285 O\n0.236336 0.101084 0.500065 O\n0.762863 0.365745 0.000285 O\n0.101084 0.236336 0.000065 O\n0.634577 0.897277 0.999632 O\n0.102723 0.365423 0.499632 O\n0.634255 0.237137 0.500285 O\n0.763664 0.898916 0.500065 O\n0.237137 0.634255 0.000285 O\n0.898916 0.763664 0.000065 O\n0.365423 0.102723 0.999632 O\n0.000990 0.660179 0.669281 O\n0.345219 0.841530 0.670870 O\n0.158754 0.003494 0.671600 O\n0.996018 0.655510 0.328304 O\n0.340124 0.841003 0.330774 O\n0.157919 0.002984 0.329158 O\n0.841530 0.345219 0.170870 O\n0.003494 0.158754 0.171600 O\n0.660179 0.000990 0.169281 O\n0.841003 0.340124 0.830774 O\n0.002984 0.157919 0.829158 O\n0.655510 0.996018 0.828304 O\n0.003982 0.344490 0.328304 O\n0.659876 0.158997 0.330774 O\n0.842081 0.997016 0.329158 O\n0.999010 0.339821 0.669281 O\n0.654781 0.158470 0.670870 O\n0.841246 0.996506 0.671600 O\n0.158997 0.659876 0.830774 O\n0.997016 0.842081 0.829158 O\n0.344490 0.003982 0.828304 O\n0.158470 0.654781 0.170870 O\n0.996506 0.841246 0.171600 O\n0.339821 0.999010 0.169281 O\n0.772119 0.715089 0.634027 O\n0.283380 0.556220 0.634645 O\n0.442700 0.225492 0.635072 O\n0.774341 0.717659 0.365050 O\n0.285422 0.557240 0.365267 O\n0.443349 0.226621 0.365894 O\n0.556220 0.283380 0.134645 O\n0.225492 0.442700 0.135072 O\n0.715089 0.772119 0.134027 O\n0.557240 0.285422 0.865267 O\n0.226621 0.443349 0.865894 O\n0.717659 0.774341 0.865050 O\n0.225659 0.282341 0.365050 O\n0.714578 0.442760 0.365267 O\n0.556651 0.773379 0.365894 O\n0.227881 0.284911 0.634027 O\n0.716620 0.443780 0.634645 O\n0.557300 0.774508 0.635072 O\n0.442760 0.714578 0.865267 O\n0.773379 0.556651 0.865894 O\n0.282341 0.225659 0.865050 O\n0.443780 0.716620 0.134645 O\n0.774508 0.557300 0.135072 O\n0.284911 0.227881 0.134027 O\n",
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{
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"created_at": "2022-09-04T14:41:08.845131Z",
"structure_string": "Pd4 Rh30 S30\n1.0\n10.069421 0.000000 0.000000\n0.000000 10.069421 0.000000\n0.000000 0.000000 10.069421\nPd Rh S\n4 30 30\ndirect\n0.500000 0.000000 0.000000 Pd\n0.000000 0.000000 0.500000 Pd\n0.000000 0.500000 0.000000 Pd\n0.500000 0.500000 0.500000 Pd\n0.142884 0.356232 0.643768 Rh\n0.356232 0.356232 0.857116 Rh\n0.356232 0.142884 0.643768 Rh\n0.142884 0.643768 0.356232 Rh\n0.356232 0.643768 0.142884 Rh\n0.356232 0.857116 0.356232 Rh\n0.857116 0.356232 0.356232 Rh\n0.643768 0.356232 0.142884 Rh\n0.643768 0.142884 0.356232 Rh\n0.857116 0.643768 0.643768 Rh\n0.643768 0.643768 0.857116 Rh\n0.643768 0.857116 0.643768 Rh\n0.857116 0.643768 0.356232 Rh\n0.643768 0.643768 0.142884 Rh\n0.643768 0.857116 0.356232 Rh\n0.857116 0.356232 0.643768 Rh\n0.643768 0.356232 0.857116 Rh\n0.643768 0.142884 0.643768 Rh\n0.142884 0.643768 0.643768 Rh\n0.356232 0.643768 0.857116 Rh\n0.356232 0.857116 0.643768 Rh\n0.142884 0.356232 0.356232 Rh\n0.356232 0.356232 0.142884 Rh\n0.356232 0.142884 0.356232 Rh\n0.237546 0.000000 0.000000 Rh\n0.000000 0.000000 0.762454 Rh\n0.000000 0.237546 0.000000 Rh\n0.000000 0.000000 0.237546 Rh\n0.000000 0.762454 0.000000 Rh\n0.762454 0.000000 0.000000 Rh\n0.500000 0.173109 0.826891 S\n0.173109 0.173109 0.500000 S\n0.173109 0.500000 0.826891 S\n0.500000 0.826891 0.173109 S\n0.173109 0.826891 0.500000 S\n0.173109 0.500000 0.173109 S\n0.500000 0.173109 0.173109 S\n0.826891 0.173109 0.500000 S\n0.826891 0.500000 0.173109 S\n0.500000 0.826891 0.826891 S\n0.826891 0.826891 0.500000 S\n0.826891 0.500000 0.826891 S\n0.000000 0.229362 0.770638 S\n0.229362 0.229362 0.000000 S\n0.229362 0.000000 0.770638 S\n0.000000 0.770638 0.229362 S\n0.229362 0.770638 0.000000 S\n0.229362 0.000000 0.229362 S\n0.000000 0.229362 0.229362 S\n0.770638 0.229362 0.000000 S\n0.770638 0.000000 0.229362 S\n0.000000 0.770638 0.770638 S\n0.770638 0.770638 0.000000 S\n0.770638 0.000000 0.770638 S\n0.258245 0.500000 0.500000 S\n0.500000 0.500000 0.741755 S\n0.500000 0.258245 0.500000 S\n0.500000 0.500000 0.258245 S\n0.500000 0.741755 0.500000 S\n0.741755 0.500000 0.500000 S\n",
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{
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"structure_string": "Li2 Cr2 P8 O26\n1.0\n5.127545 0.048925 0.109551\n1.112107 7.765279 1.414342\n-0.257002 -0.271454 13.988421\nLi Cr P O\n2 2 8 26\ndirect\n0.571310 0.430200 0.991629 Li\n0.975666 0.606574 0.507700 Li\n0.545239 0.951759 0.242985 Cr\n0.446512 0.042883 0.753973 Cr\n0.639825 0.412701 0.682717 P\n0.911053 0.194794 0.856252 P\n0.010667 0.101680 0.346331 P\n0.080182 0.810947 0.134907 P\n0.341266 0.590901 0.309691 P\n0.980680 0.882736 0.656858 P\n0.669022 0.337904 0.205099 P\n0.322250 0.657216 0.800340 P\n0.540223 0.718879 0.303890 O\n0.841330 0.965242 0.327186 O\n0.151865 0.020544 0.671316 O\n0.035410 0.732241 0.752998 O\n0.147890 0.640382 0.216565 O\n0.036739 0.801178 0.568270 O\n0.206281 0.123861 0.849613 O\n0.304835 0.031624 0.339929 O\n0.135209 0.765557 0.036006 O\n0.194650 0.564364 0.400198 O\n0.249451 0.943167 0.159338 O\n0.317934 0.520782 0.884824 O\n0.454587 0.277403 0.689332 O\n0.535839 0.186715 0.184596 O\n0.507559 0.411148 0.292964 O\n0.855837 0.356994 0.769174 O\n0.455106 0.810295 0.817750 O\n0.471570 0.585377 0.709714 O\n0.685821 0.469794 0.119336 O\n0.742980 0.058717 0.835762 O\n0.766285 0.460527 0.589442 O\n0.841223 0.254905 0.950703 O\n0.686520 0.959484 0.660502 O\n0.785593 0.878453 0.146890 O\n0.941958 0.164264 0.440617 O\n0.950814 0.261912 0.256175 O\n",
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