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{
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"results": [
{
"id": "mp-1290773",
"created_at": "2022-09-04T14:39:06.263549Z",
"structure_string": "Li2 Fe4 C8 O24\n1.0\n-1.993804 -2.134546 -4.606720\n-7.532970 6.472822 -0.860578\n7.571351 4.847917 -4.439178\nLi Fe C O\n2 4 8 24\ndirect\n0.407696 0.357589 0.178442 Li\n0.913391 0.854618 0.679506 Li\n0.359214 0.010545 0.507522 Fe\n0.601850 0.485754 0.487318 Fe\n0.843738 0.511911 0.005839 Fe\n0.105223 0.987725 0.989778 Fe\n0.950012 0.704170 0.918071 C\n0.456745 0.203818 0.419562 C\n0.711374 0.417924 0.704789 C\n0.217420 0.914393 0.206640 C\n0.712994 0.576642 0.293414 C\n0.213954 0.075640 0.791844 C\n0.912020 0.284597 0.075244 C\n0.416532 0.781214 0.573121 C\n0.005589 0.808689 0.870154 O\n0.505053 0.307918 0.368884 O\n0.723829 0.675410 0.915627 O\n0.232472 0.170089 0.413466 O\n0.490187 0.410392 0.645560 O\n0.994340 0.909604 0.152309 O\n0.865991 0.457179 0.632113 O\n0.370089 0.952101 0.130307 O\n0.770965 0.389049 0.821046 O\n0.288475 0.885524 0.321695 O\n0.116471 0.623895 0.968384 O\n0.625625 0.127571 0.473851 O\n0.774028 0.620911 0.192258 O\n0.291212 0.118613 0.693967 O\n0.693747 0.348289 0.071953 O\n0.202054 0.849563 0.573622 O\n0.866511 0.552717 0.393309 O\n0.363160 0.052634 0.896045 O\n0.486152 0.550121 0.305339 O\n0.987537 0.049371 0.798992 O\n0.093646 0.357604 0.063633 O\n0.602787 0.849091 0.558426 O\n0.946386 0.160098 0.089564 O\n0.437057 0.657093 0.588979 O\n",
"nsites": 38,
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"elements": [
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"O"
],
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"density": 2.2548760621181776,
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"volume": 528.2595448950057,
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"formula_full": "Li2 Fe4 C8 O24",
"formula_reduced": "LiFe2(CO3)4",
"formula_anonymous": "AB2C4D12",
"energy": -294.95861428,
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"spacegroup": 1
},
{
"id": "mp-984779",
"created_at": "2022-09-04T14:39:05.997780Z",
"structure_string": "Ce1 Dy3\n1.0\n-2.498780 2.498780 4.986795\n2.498780 -2.498780 4.986795\n2.498780 2.498780 -4.986795\nCe Dy\n1 3\ndirect\n0.000000 0.000000 0.000000 Ce\n0.750000 0.250000 0.500000 Dy\n0.250000 0.750000 0.500000 Dy\n0.500000 0.500000 0.000000 Dy\n",
"nsites": 4,
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"elements": [
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],
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"density": 8.36768947126081,
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"volume": 124.5482268913827,
"volume_molar": 18.751173843708095,
"formula_full": "Ce1 Dy3",
"formula_reduced": "CeDy3",
"formula_anonymous": "AB3",
"energy": -19.42236711,
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"band_gap": 0.0,
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"updated_at": "2021-11-28T01:34:30.993000Z",
"spacegroup": 139
},
{
"id": "mp-1220970",
"created_at": "2022-09-04T14:39:05.292214Z",
"structure_string": "Na2 Ni2 P4 H2 O14\n1.0\n-6.531999 0.000000 0.000000\n-0.171958 -6.541382 0.000000\n2.524749 0.608308 6.112671\nNa Ni P H O\n2 2 4 2 14\ndirect\n0.230745 0.117619 0.244506 Na\n0.769255 0.882381 0.755494 Na\n0.712377 0.358854 0.110121 Ni\n0.287623 0.641146 0.889879 Ni\n0.167773 0.619151 0.363842 P\n0.832227 0.380849 0.636158 P\n0.744006 0.856702 0.216076 P\n0.255994 0.143298 0.783924 P\n0.452600 0.801521 0.307940 H\n0.547400 0.198479 0.692060 H\n0.636135 0.669714 0.050138 O\n0.363865 0.330286 0.949862 O\n0.986469 0.792912 0.374367 O\n0.013531 0.207088 0.625633 O\n0.278472 0.708288 0.218832 O\n0.721528 0.291712 0.781168 O\n0.043643 0.420855 0.247611 O\n0.956357 0.579145 0.752389 O\n0.616621 0.906741 0.369503 O\n0.383379 0.093259 0.630497 O\n0.775566 0.039533 0.105654 O\n0.224434 0.960467 0.894346 O\n0.327979 0.614961 0.597220 O\n0.672021 0.385039 0.402780 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.09188922719013645,
"volume": 261.18404446191926,
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"formula_full": "Na2 Ni2 P4 H2 O14",
"formula_reduced": "NaNiP2HO7",
"formula_anonymous": "ABCD2E7",
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"updated_at": "2021-11-28T01:34:41.168000Z",
"spacegroup": 2
},
{
"id": "mp-1293053",
"created_at": "2022-09-04T14:39:05.973342Z",
"structure_string": "Mg4 Mn4 Si4 O20\n1.0\n6.404023 -0.007668 -0.007452\n2.895212 -6.301781 -0.014222\n0.008172 -0.013309 -8.316123\nMg Mn Si O\n4 4 4 20\ndirect\n0.250762 0.238360 0.920892 Mg\n0.750804 0.238329 0.420891 Mg\n0.251745 0.742363 0.580575 Mg\n0.751766 0.742321 0.080573 Mg\n0.750159 0.494022 0.750735 Mn\n0.249724 0.994135 0.250375 Mn\n0.250170 0.493963 0.250746 Mn\n0.749679 0.993991 0.750370 Mn\n0.249817 0.243509 0.570970 Si\n0.749821 0.243510 0.070971 Si\n0.249376 0.744186 0.929859 Si\n0.749388 0.744189 0.429861 Si\n0.250296 0.743457 0.338826 O\n0.750282 0.743468 0.838819 O\n0.250084 0.244404 0.162658 O\n0.750069 0.244416 0.662652 O\n0.133839 0.118219 0.459897 O\n0.633824 0.118244 0.959895 O\n0.368992 0.366809 0.459515 O\n0.868969 0.366827 0.959515 O\n0.363838 0.872315 0.039640 O\n0.863825 0.872343 0.539636 O\n0.131068 0.621544 0.042427 O\n0.631048 0.621566 0.542424 O\n0.431831 0.575613 0.803535 O\n0.931879 0.575601 0.303572 O\n0.069538 0.909356 0.799803 O\n0.569560 0.909325 0.299773 O\n0.068768 0.411958 0.698114 O\n0.568813 0.411952 0.198153 O\n0.430254 0.076564 0.699887 O\n0.930271 0.076540 0.199863 O\n",
"nsites": 32,
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"elements": [
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"O"
],
"chemical_system": "Mg-Mn-O-Si",
"density": 3.7094512424436887,
"density_atomic": 0.0954011372322877,
"volume": 335.4257708908094,
"volume_molar": 6.312441271362391,
"formula_full": "Mg4 Mn4 Si4 O20",
"formula_reduced": "MgMnSiO5",
"formula_anonymous": "ABCD5",
"energy": -247.59867165,
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"updated_at": "2021-11-28T01:34:24.484000Z",
"spacegroup": 9
},
{
"id": "mp-1573669",
"created_at": "2022-09-04T14:39:05.558726Z",
"structure_string": "Ca10 Sc4 Co4 O24\n1.0\n-0.337426 6.419424 -0.220565\n-6.489769 0.106233 6.761508\n6.380429 0.000842 6.100091\nCa Sc Co O\n10 4 4 24\ndirect\n0.614464 0.317904 0.566093 Ca\n0.618599 0.815741 0.067363 Ca\n0.739379 0.135355 0.245695 Ca\n0.742899 0.632473 0.745024 Ca\n0.120492 0.186162 0.571802 Ca\n0.121126 0.684241 0.075446 Ca\n0.892657 0.808950 0.434411 Ca\n0.887887 0.314510 0.934377 Ca\n0.253497 0.863947 0.742951 Ca\n0.254253 0.368163 0.244044 Ca\n0.247443 0.001308 0.251197 Sc\n0.251504 0.499150 0.749481 Sc\n0.745793 0.002135 0.751804 Sc\n0.742835 0.503512 0.253814 Sc\n0.502444 0.500920 0.996593 Co\n0.002621 0.496545 0.501066 Co\n0.502154 0.995962 0.497856 Co\n0.006247 0.000309 0.997857 Co\n0.072982 0.658879 0.628685 O\n0.068644 0.161882 0.130699 O\n0.207560 0.949032 0.480913 O\n0.211720 0.449287 0.979188 O\n0.911357 0.335067 0.380936 O\n0.912350 0.832029 0.879521 O\n0.787316 0.068317 0.520157 O\n0.785404 0.566530 0.021236 O\n0.722865 0.557833 0.484413 O\n0.724348 0.057007 0.984548 O\n0.458321 0.100839 0.674067 O\n0.458090 0.602744 0.174937 O\n0.960140 0.891450 0.198008 O\n0.960518 0.398130 0.690604 O\n0.409240 0.172985 0.366069 O\n0.412009 0.666190 0.874035 O\n0.030933 0.094924 0.801793 O\n0.030105 0.589826 0.309739 O\n0.602853 0.837875 0.631929 O\n0.600734 0.344890 0.124333 O\n0.551755 0.913916 0.309080 O\n0.555369 0.413741 0.807951 O\n0.278111 0.419583 0.526340 O\n0.277723 0.921390 0.025572 O\n",
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"elements": [
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"Co",
"O"
],
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"density": 3.753568966615683,
"density_atomic": 0.07909459680763593,
"volume": 531.0097237381106,
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"formula_full": "Ca10 Sc4 Co4 O24",
"formula_reduced": "Ca5Sc2(CoO6)2",
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"energy": -311.52043416000004,
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"spacegroup": 1
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{
"id": "mp-541376",
"created_at": "2022-09-04T14:39:06.293935Z",
"structure_string": "Ba6 Co25 S27\n1.0\n9.986233 0.000000 0.000000\n0.000000 9.986233 0.000000\n0.000000 0.000000 9.986233\nBa Co S\n6 25 27\ndirect\n0.500000 0.500000 0.194312 Ba\n0.500000 0.805688 0.500000 Ba\n0.500000 0.194312 0.500000 Ba\n0.194312 0.500000 0.500000 Ba\n0.805688 0.500000 0.500000 Ba\n0.500000 0.500000 0.805688 Ba\n0.129049 0.369530 0.129049 Co\n0.129049 0.870951 0.369530 Co\n0.129049 0.129049 0.630470 Co\n0.129049 0.369530 0.870951 Co\n0.870951 0.369530 0.129049 Co\n0.630470 0.129049 0.129049 Co\n0.369530 0.870951 0.129049 Co\n0.129049 0.129049 0.369530 Co\n0.369530 0.129049 0.129049 Co\n0.630470 0.870951 0.129049 Co\n0.129049 0.870951 0.630470 Co\n0.630470 0.129049 0.870951 Co\n0.870951 0.870951 0.369530 Co\n0.870951 0.129049 0.630470 Co\n0.369530 0.870951 0.870951 Co\n0.129049 0.630470 0.870951 Co\n0.870951 0.369530 0.870951 Co\n0.870951 0.630470 0.129049 Co\n0.369530 0.129049 0.870951 Co\n0.630470 0.870951 0.870951 Co\n0.129049 0.630470 0.129049 Co\n0.870951 0.630470 0.870951 Co\n0.870951 0.129049 0.369530 Co\n0.870951 0.870951 0.630470 Co\n0.000000 0.000000 0.000000 Co\n0.500000 0.500000 0.500000 S\n0.000000 0.239031 0.000000 S\n0.000000 0.000000 0.239031 S\n0.000000 0.000000 0.760969 S\n0.760969 0.000000 0.000000 S\n0.239031 0.000000 0.000000 S\n0.000000 0.760969 0.000000 S\n0.261176 0.261176 0.261176 S\n0.261176 0.738824 0.261176 S\n0.261176 0.261176 0.738824 S\n0.738824 0.261176 0.261176 S\n0.738824 0.738824 0.261176 S\n0.261176 0.738824 0.738824 S\n0.738824 0.261176 0.738824 S\n0.738824 0.738824 0.738824 S\n0.000000 0.500000 0.244437 S\n0.000000 0.755563 0.500000 S\n0.000000 0.244437 0.500000 S\n0.244437 0.500000 0.000000 S\n0.755563 0.500000 0.000000 S\n0.500000 0.000000 0.244437 S\n0.244437 0.000000 0.500000 S\n0.500000 0.244437 0.000000 S\n0.500000 0.755563 0.000000 S\n0.755563 0.000000 0.500000 S\n0.000000 0.500000 0.755563 S\n0.500000 0.000000 0.755563 S\n",
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"volume": 995.8755832994066,
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"formula_full": "Ba6 Co25 S27",
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"energy": -356.18051597000004,
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"spacegroup": 221
},
{
"id": "mp-1174949",
"created_at": "2022-09-04T14:39:05.567106Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n5.190242 0.000000 0.000000\n-0.001153 5.736970 0.000000\n-2.357049 -1.433886 7.195697\nLi Mn Co O\n7 2 3 12\ndirect\n0.494267 0.248692 0.001288 Li\n0.154749 0.413030 0.654339 Li\n0.841983 0.586415 0.343810 Li\n0.500449 0.753413 0.006427 Li\n0.171901 0.913617 0.653640 Li\n0.841582 0.085472 0.343985 Li\n0.332439 0.834138 0.334126 Li\n0.998164 0.000827 0.003367 Mn\n0.002668 0.501256 0.004252 Mn\n0.659936 0.161380 0.655461 Co\n0.330898 0.333511 0.334483 Co\n0.657497 0.665529 0.655092 Co\n0.903656 0.286733 0.143505 O\n0.622485 0.459747 0.828888 O\n0.277432 0.608070 0.499248 O\n0.913216 0.786019 0.148684 O\n0.612762 0.957731 0.836478 O\n0.279628 0.141000 0.501082 O\n0.070409 0.212876 0.849327 O\n0.751716 0.375203 0.500494 O\n0.369362 0.528019 0.162776 O\n0.082799 0.714488 0.856647 O\n0.762570 0.879007 0.519035 O\n0.367432 0.053826 0.163565 O\n",
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"elements": [
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],
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"volume": 214.26096379835909,
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"formula_full": "Li7 Mn2 Co3 O12",
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"energy": -157.82877828,
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{
"id": "mp-1233722",
"created_at": "2022-09-04T14:39:05.990638Z",
"structure_string": "Y14 Mg1 Re2 O28\n1.0\n7.658557 0.005892 -0.025356\n7.668786 13.177088 -0.088059\n7.644590 8.756843 6.169277\nY Mg Re O\n14 1 2 28\ndirect\n0.043367 0.041779 0.952969 Y\n0.996926 0.490649 0.005933 Y\n0.508802 0.041392 0.949221 Y\n0.504629 0.262943 0.968022 Y\n0.507490 0.499006 0.998186 Y\n0.497898 0.274843 0.466428 Y\n0.018635 0.236750 0.017662 Y\n0.497368 0.736399 0.031769 Y\n0.998271 0.003736 0.498355 Y\n0.492966 0.750501 0.524947 Y\n0.022654 0.769630 0.958346 Y\n0.036221 0.236819 0.492793 Y\n0.037841 0.500545 0.508770 Y\n0.966005 0.763894 0.504401 Y\n0.776926 0.778690 0.224767 Mg\n0.499914 0.499561 0.500569 Re\n0.499683 0.998486 0.501172 Re\n0.146602 0.233500 0.136556 O\n0.135819 0.508513 0.123430 O\n0.125947 0.279936 0.586873 O\n0.436358 0.219881 0.368387 O\n0.090585 0.709736 0.165980 O\n0.608168 0.519217 0.108167 O\n0.147081 0.989288 0.140158 O\n0.405821 0.018006 0.842229 O\n0.223623 0.580363 0.529010 O\n0.398070 0.484893 0.401537 O\n0.629152 0.719297 0.194330 O\n0.852299 0.234970 0.400094 O\n0.135461 0.763865 0.606361 O\n0.375000 0.281495 0.828607 O\n0.698741 0.340721 0.548758 O\n0.621219 0.544189 0.548053 O\n0.575436 0.963534 0.165051 O\n0.880826 0.999614 0.871927 O\n0.419855 0.481966 0.877304 O\n0.174463 0.992378 0.600824 O\n0.492808 0.067784 0.300784 O\n0.878164 0.265041 0.871122 O\n0.862508 0.745483 0.387533 O\n0.586230 0.765588 0.642957 O\n0.809051 0.025620 0.383277 O\n0.442211 0.868003 0.763986 O\n0.871065 0.484053 0.878515 O\n0.839697 0.785775 0.858574 O\n",
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"elements": [
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