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{
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{
"id": "mp-1198569",
"created_at": "2022-09-04T14:46:19.960714Z",
"structure_string": "Na2 Nd2 B12 O26\n1.0\n6.757634 0.000000 0.000000\n-1.568823 -7.241660 0.000000\n-2.760065 0.098466 -10.101771\nNa Nd B O\n2 2 12 26\ndirect\n0.836388 0.513083 0.640741 Na\n0.163612 0.486917 0.359259 Na\n0.718472 0.756934 0.942576 Nd\n0.281528 0.243066 0.057424 Nd\n0.223177 0.747554 0.952823 B\n0.776823 0.252446 0.047177 B\n0.441808 0.650559 0.175681 B\n0.558192 0.349441 0.824319 B\n0.187843 0.850501 0.172500 B\n0.812157 0.149499 0.827500 B\n0.850311 0.748787 0.255776 B\n0.149689 0.251213 0.744224 B\n0.887395 0.965133 0.660719 B\n0.112605 0.034867 0.339281 B\n0.347043 0.541644 0.664838 B\n0.652957 0.458356 0.335162 B\n0.784122 0.968365 0.760629 O\n0.215878 0.031635 0.239371 O\n0.215065 0.901315 0.038623 O\n0.784935 0.098685 0.961377 O\n0.839320 0.570969 0.328926 O\n0.160680 0.429031 0.671074 O\n0.317054 0.599070 0.036738 O\n0.682946 0.400930 0.963262 O\n0.971553 0.745853 0.156678 O\n0.028447 0.254147 0.843322 O\n0.015935 0.675321 0.872428 O\n0.984065 0.324679 0.127572 O\n0.330760 0.739775 0.244621 O\n0.669240 0.260225 0.755379 O\n0.642956 0.763008 0.168677 O\n0.357044 0.236992 0.831323 O\n0.535693 0.532859 0.758695 O\n0.464307 0.467141 0.241305 O\n0.947514 0.900152 0.350374 O\n0.052486 0.099848 0.649626 O\n0.359973 0.809808 0.868806 O\n0.640027 0.190192 0.131194 O\n0.344623 0.654755 0.559114 O\n0.655377 0.345245 0.440886 O\n0.808589 0.814624 0.577393 O\n0.191411 0.185376 0.422607 O\n",
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"formula_full": "Na2 Nd2 B12 O26",
"formula_reduced": "NaNdB6O13",
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"spacegroup": 2
},
{
"id": "mp-780238",
"created_at": "2022-09-04T14:46:13.478445Z",
"structure_string": "Na4 Bi20 O32\n1.0\n16.426526 0.000000 0.000000\n0.000000 7.910490 0.000000\n0.000000 7.089524 8.310940\nNa Bi O\n4 20 32\ndirect\n0.484115 0.863633 0.081013 Na\n0.954088 0.386285 0.354210 Na\n0.515885 0.863633 0.581013 Na\n0.045912 0.386285 0.854210 Na\n0.444298 0.509070 0.025261 Bi\n0.204291 0.609152 0.101593 Bi\n0.207887 0.147068 0.106949 Bi\n0.728647 0.678409 0.264241 Bi\n0.958220 0.038908 0.272466 Bi\n0.719251 0.208622 0.282243 Bi\n0.362991 0.772077 0.425224 Bi\n0.347729 0.320640 0.411041 Bi\n0.146218 0.545264 0.453669 Bi\n0.138156 0.081661 0.463277 Bi\n0.555702 0.509070 0.525261 Bi\n0.795709 0.609152 0.601593 Bi\n0.792113 0.147068 0.606949 Bi\n0.271353 0.678409 0.764241 Bi\n0.280749 0.208622 0.782243 Bi\n0.041780 0.038908 0.772466 Bi\n0.652271 0.320640 0.911041 Bi\n0.637009 0.772077 0.925224 Bi\n0.853782 0.545264 0.953669 Bi\n0.861844 0.081661 0.963277 Bi\n0.954259 0.390874 0.124563 O\n0.756795 0.558656 0.107858 O\n0.603516 0.433505 0.048436 O\n0.978100 0.036922 0.079098 O\n0.619737 0.803997 0.104980 O\n0.798967 0.211617 0.105681 O\n0.277337 0.624563 0.274052 O\n0.446085 0.472410 0.237927 O\n0.107085 0.431061 0.309306 O\n0.254834 0.275141 0.262212 O\n0.495699 0.824850 0.382144 O\n0.089013 0.025010 0.303683 O\n0.673527 0.697916 0.442686 O\n0.685992 0.333712 0.424657 O\n0.841449 0.470708 0.463710 O\n0.829213 0.111344 0.429413 O\n0.243205 0.558656 0.607858 O\n0.045741 0.390874 0.624563 O\n0.380263 0.803997 0.604980 O\n0.396484 0.433505 0.548436 O\n0.021900 0.036922 0.579098 O\n0.201033 0.211617 0.605681 O\n0.722663 0.624563 0.774052 O\n0.553915 0.472410 0.737927 O\n0.892915 0.431061 0.809306 O\n0.745166 0.275141 0.762212 O\n0.504301 0.824850 0.882144 O\n0.910987 0.025010 0.803683 O\n0.326473 0.697916 0.942686 O\n0.314008 0.333712 0.924657 O\n0.158551 0.470708 0.963710 O\n0.170787 0.111344 0.929413 O\n",
"nsites": 56,
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"elements": [
"Na",
"Bi",
"O"
],
"chemical_system": "Bi-Na-O",
"density": 7.355292773208839,
"density_atomic": 0.05185477673910082,
"volume": 1079.9390822132978,
"volume_molar": 11.613473509488735,
"formula_full": "Na4 Bi20 O32",
"formula_reduced": "NaBi5O8",
"formula_anonymous": "AB5C8",
"energy": -331.21127093,
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"updated_at": "2021-11-28T01:37:23.033000Z",
"spacegroup": 7
},
{
"id": "mp-558794",
"created_at": "2022-09-04T14:44:15.901285Z",
"structure_string": "Cu8 B4 H20 O24\n1.0\n5.920000 0.000000 0.000000\n0.000000 8.830745 0.000000\n0.000000 0.000000 9.501556\nCu B H O\n8 4 20 24\ndirect\n0.998994 0.423304 0.248655 Cu\n0.001006 0.923304 0.251345 Cu\n0.498994 0.576696 0.751345 Cu\n0.501006 0.076696 0.748655 Cu\n0.498994 0.923304 0.251345 Cu\n0.501006 0.423304 0.248655 Cu\n0.998994 0.076696 0.748655 Cu\n0.001006 0.576696 0.751345 Cu\n0.250000 0.169457 0.007068 B\n0.750000 0.830543 0.992932 B\n0.250000 0.330543 0.507068 B\n0.750000 0.669457 0.492932 B\n0.922859 0.172551 0.013858 H\n0.750000 0.011511 0.450684 H\n0.422859 0.672551 0.486142 H\n0.422859 0.827449 0.986142 H\n0.750000 0.216033 0.343442 H\n0.750000 0.283967 0.843442 H\n0.577141 0.172551 0.013858 H\n0.250000 0.384163 0.848399 H\n0.250000 0.115837 0.348399 H\n0.750000 0.488489 0.950684 H\n0.250000 0.716033 0.156558 H\n0.750000 0.884163 0.651601 H\n0.577141 0.327449 0.513858 H\n0.250000 0.988489 0.549316 H\n0.922859 0.327449 0.513858 H\n0.250000 0.783967 0.656558 H\n0.077141 0.827449 0.986142 H\n0.750000 0.615837 0.151601 H\n0.250000 0.511511 0.049316 H\n0.077141 0.672551 0.486142 H\n0.250000 0.528260 0.153538 O\n0.250000 0.338600 0.362676 O\n0.750000 0.170803 0.862043 O\n0.250000 0.005563 0.365578 O\n0.050075 0.176178 0.082465 O\n0.750000 0.505563 0.134422 O\n0.250000 0.161400 0.862676 O\n0.949925 0.676178 0.417535 O\n0.050075 0.323822 0.582465 O\n0.550075 0.676178 0.417535 O\n0.750000 0.471740 0.846462 O\n0.449925 0.176178 0.082465 O\n0.949925 0.823822 0.917535 O\n0.250000 0.670803 0.637957 O\n0.750000 0.994437 0.634422 O\n0.250000 0.829197 0.137957 O\n0.750000 0.838600 0.137324 O\n0.449925 0.323822 0.582465 O\n0.250000 0.971740 0.653538 O\n0.750000 0.028260 0.346462 O\n0.250000 0.494437 0.865578 O\n0.750000 0.329197 0.362043 O\n0.550075 0.823822 0.917535 O\n0.750000 0.661400 0.637324 O\n",
"nsites": 56,
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"elements": [
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"B",
"H",
"O"
],
"chemical_system": "B-Cu-H-O",
"density": 3.195085830107097,
"density_atomic": 0.11273901702220379,
"volume": 496.72244338418244,
"volume_molar": 5.341665129840496,
"formula_full": "Cu8 B4 H20 O24",
"formula_reduced": "Cu2BH5O6",
"formula_anonymous": "AB2C5D6",
"energy": -325.73327655,
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"updated_at": "2021-11-28T01:36:30.868000Z",
"spacegroup": 62
},
{
"id": "mp-1577488",
"created_at": "2022-09-04T14:45:17.268363Z",
"structure_string": "Na8 Co4 Si4 C4 O28\n1.0\n-0.000003 6.292022 0.000004\n0.054738 0.000009 10.299205\n9.624271 -0.000008 -5.348373\nNa Co Si C O\n8 4 4 4 28\ndirect\n0.003957 0.245178 0.237891 Na\n0.999168 0.739286 0.243438 Na\n0.496043 0.245181 0.237893 Na\n0.500832 0.739285 0.243437 Na\n0.503941 0.754831 0.762121 Na\n0.499193 0.260719 0.756553 Na\n0.996058 0.754835 0.762121 Na\n0.000809 0.260720 0.756553 Na\n0.750000 0.091027 0.374665 Co\n0.250001 0.908994 0.625382 Co\n0.750000 0.605492 0.400356 Co\n0.250000 0.394535 0.599650 Co\n0.250000 0.559390 0.426152 Si\n0.250000 0.049408 0.429591 Si\n0.750000 0.440646 0.573863 Si\n0.750000 0.950584 0.570430 Si\n0.750001 0.391871 0.056132 C\n0.749999 0.904022 0.074876 C\n0.249998 0.608079 0.943856 C\n0.250001 0.096009 0.925100 C\n0.250001 0.138862 0.054884 O\n0.249999 0.677896 0.076157 O\n0.749999 0.861188 0.945088 O\n0.750001 0.321939 0.923831 O\n0.750001 0.533398 0.120851 O\n0.749999 0.046022 0.161371 O\n0.250000 0.466555 0.879043 O\n0.250001 0.953978 0.838622 O\n0.750000 0.320209 0.124170 O\n0.750000 0.813501 0.122635 O\n0.249997 0.679849 0.875919 O\n0.250001 0.186462 0.877288 O\n0.750000 0.297964 0.416829 O\n0.750000 0.800439 0.419399 O\n0.250000 0.702032 0.583183 O\n0.250001 0.199584 0.580591 O\n0.250000 0.399520 0.429540 O\n0.249999 0.896993 0.444691 O\n0.750000 0.600497 0.570453 O\n0.750001 0.103026 0.555368 O\n0.032439 0.555466 0.339923 O\n0.036995 0.042478 0.338597 O\n0.467560 0.555465 0.339923 O\n0.463005 0.042477 0.338598 O\n0.532436 0.444579 0.660088 O\n0.537010 0.957476 0.661404 O\n0.967564 0.444578 0.660088 O\n0.962990 0.957475 0.661404 O\n",
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"elements": [
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"density": 2.7290257168743945,
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"formula_full": "Na8 Co4 Si4 C4 O28",
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"spacegroup": 11
},
{
"id": "mp-1244922",
"created_at": "2022-09-04T14:43:13.155226Z",
"structure_string": "Zn50 S50\n1.0\n14.399522 -0.346912 0.648693\n-0.318847 12.690626 0.032818\n0.586799 0.005081 13.132324\nZn S\n50 50\ndirect\n0.871845 0.604946 0.005379 Zn\n0.359298 0.116877 0.138032 Zn\n0.465570 0.959630 0.817124 Zn\n0.074275 0.842904 0.994783 Zn\n0.334856 0.065330 0.684782 Zn\n0.620314 0.647135 0.959670 Zn\n0.697191 0.982684 0.187102 Zn\n0.515307 0.470923 0.331078 Zn\n0.796288 0.687203 0.704342 Zn\n0.300336 0.809732 0.004102 Zn\n0.503035 0.108841 0.370868 Zn\n0.814295 0.189287 0.991163 Zn\n0.229766 0.412810 0.674465 Zn\n0.755615 0.544331 0.300705 Zn\n0.748223 0.390937 0.816455 Zn\n0.481629 0.284546 0.859807 Zn\n0.408699 0.350053 0.147306 Zn\n0.670829 0.092676 0.752029 Zn\n0.930790 0.088723 0.070379 Zn\n0.546047 0.107033 0.062121 Zn\n0.218548 0.008050 0.464034 Zn\n0.015081 0.886673 0.518185 Zn\n0.641136 0.624114 0.142217 Zn\n0.995522 0.012972 0.283201 Zn\n0.517703 0.664244 0.468272 Zn\n0.991013 0.125910 0.524701 Zn\n0.942597 0.096773 0.874005 Zn\n0.853602 0.395860 0.540093 Zn\n0.062891 0.634057 0.660493 Zn\n0.188709 0.134535 0.727888 Zn\n0.106730 0.400719 0.483773 Zn\n0.570166 0.247940 0.612005 Zn\n0.937712 0.738165 0.201841 Zn\n0.148017 0.192302 0.196568 Zn\n0.631534 0.631516 0.648260 Zn\n0.449891 0.960906 0.174915 Zn\n0.475684 0.665405 0.110511 Zn\n0.120979 0.763867 0.287689 Zn\n0.241085 0.664344 0.443201 Zn\n0.316002 0.242950 0.408264 Zn\n0.157152 0.628244 0.891057 Zn\n0.399825 0.862430 0.561645 Zn\n0.001842 0.349103 0.840684 Zn\n0.019416 0.829751 0.756006 Zn\n0.691186 0.823732 0.655190 Zn\n0.806242 0.858484 0.963264 Zn\n0.874068 0.187429 0.736130 Zn\n0.385840 0.531850 0.854399 Zn\n0.219507 0.309374 0.921651 Zn\n0.941694 0.578969 0.311768 Zn\n0.552830 0.942545 0.956947 S\n0.377474 0.039425 0.499569 S\n0.511967 0.275273 0.025798 S\n0.551449 0.577589 0.809328 S\n0.456599 0.278849 0.314755 S\n0.918351 0.993549 0.437493 S\n0.353474 0.885677 0.734223 S\n0.098996 0.031659 0.603392 S\n0.991922 0.174214 0.206201 S\n0.418419 0.516978 0.210905 S\n0.351778 0.362028 0.806310 S\n0.145323 0.450690 0.837232 S\n0.152300 0.744573 0.756910 S\n0.598244 0.443374 0.882959 S\n0.157151 0.830002 0.442602 S\n0.854885 0.358087 0.932624 S\n0.055205 0.878432 0.187031 S\n0.511215 0.137196 0.754679 S\n0.695261 0.145128 0.112895 S\n0.975949 0.296472 0.574218 S\n0.175340 0.546103 0.565059 S\n0.091064 0.198174 0.863743 S\n0.237604 0.114887 0.310109 S\n0.218116 0.287456 0.544143 S\n0.266493 0.263225 0.085927 S\n0.961585 0.508418 0.749735 S\n0.381042 0.800975 0.145675 S\n0.942749 0.751678 0.623378 S\n0.301416 0.629207 0.963557 S\n0.485773 0.394593 0.608084 S\n0.387238 0.742212 0.430825 S\n0.021921 0.662252 0.027398 S\n0.559995 0.956653 0.290378 S\n0.820460 0.882899 0.135857 S\n0.187133 0.598399 0.283991 S\n0.737220 0.994519 0.611463 S\n0.957360 0.914568 0.893453 S\n0.764522 0.519416 0.123137 S\n0.078041 0.484075 0.322537 S\n0.628942 0.644573 0.318692 S\n0.776926 0.689401 0.894101 S\n0.544132 0.773020 0.610561 S\n0.631956 0.158518 0.469637 S\n0.211701 0.935709 0.962952 S\n0.832445 0.506351 0.688174 S\n0.624469 0.003485 0.521407 S\n0.683075 0.952467 0.870820 S\n0.730988 0.260453 0.692458 S\n0.569667 0.487008 0.501242 S\n0.840800 0.428222 0.373956 S\n",
"nsites": 100,
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"elements": [
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"volume": 2393.493635592549,
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"formula_full": "Zn50 S50",
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"spacegroup": 1
},
{
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"id": "mp-1245199",
"created_at": "2022-09-04T14:46:54.654058Z",
"structure_string": "Zn50 S50\n1.0\n12.415737 0.140378 -0.218467\n0.147236 13.169912 0.038263\n-0.198729 0.039143 14.551491\nZn S\n50 50\ndirect\n0.077240 0.083899 0.028330 Zn\n0.645392 0.135467 0.248006 Zn\n0.378547 0.195919 0.229678 Zn\n0.865009 0.699210 0.044501 Zn\n0.266078 0.226030 0.492199 Zn\n0.750940 0.625928 0.828822 Zn\n0.915108 0.519582 0.190479 Zn\n0.231355 0.778465 0.530913 Zn\n0.912940 0.552510 0.704431 Zn\n0.189819 0.454867 0.278116 Zn\n0.438550 0.899885 0.415224 Zn\n0.164986 0.911615 0.199972 Zn\n0.347708 0.723277 0.267869 Zn\n0.809013 0.360276 0.335827 Zn\n0.013850 0.091516 0.798199 Zn\n0.377369 0.545100 0.465719 Zn\n0.818841 0.299451 0.837179 Zn\n0.436477 0.323020 0.643286 Zn\n0.779860 0.275063 0.108079 Zn\n0.782529 0.066387 0.992585 Zn\n0.096277 0.885236 0.429132 Zn\n0.842005 0.775057 0.285222 Zn\n0.446221 0.739378 0.990880 Zn\n0.536597 0.267728 0.898344 Zn\n0.714329 0.973989 0.806441 Zn\n0.723515 0.139061 0.434541 Zn\n0.930065 0.025004 0.246681 Zn\n0.830979 0.518734 0.479232 Zn\n0.182247 0.645011 0.687850 Zn\n0.804144 0.065156 0.693278 Zn\n0.157192 0.198511 0.285043 Zn\n0.663353 0.878967 0.524088 Zn\n0.683320 0.637408 0.469928 Zn\n0.220165 0.314865 0.017902 Zn\n0.069448 0.514097 0.494322 Zn\n0.194449 0.664849 0.053804 Zn\n0.578218 0.351006 0.426337 Zn\n0.981045 0.459960 0.977301 Zn\n0.151866 0.966274 0.578097 Zn\n0.472849 0.064952 0.508409 Zn\n0.208171 0.524773 0.834992 Zn\n0.182910 0.754781 0.833518 Zn\n0.257814 0.468065 0.675311 Zn\n0.013951 0.801765 0.750694 Zn\n0.414715 0.978688 0.135548 Zn\n0.739683 0.797250 0.954568 Zn\n0.317036 0.164159 0.729804 Zn\n0.472603 0.675145 0.669595 Zn\n0.432354 0.510201 0.233712 Zn\n0.613719 0.994115 0.361360 Zn\n0.344514 0.894797 0.007611 S\n0.497561 0.206851 0.756659 S\n0.854730 0.474509 0.848098 S\n0.564230 0.612227 0.808185 S\n0.566984 0.541643 0.128442 S\n0.673835 0.315453 0.232862 S\n0.567458 0.754589 0.874049 S\n0.021806 0.109636 0.473507 S\n0.932675 0.368502 0.106094 S\n0.543471 0.495112 0.992108 S\n0.310397 0.125438 0.354401 S\n0.427795 0.505926 0.618827 S\n0.205117 0.094548 0.837129 S\n0.713285 0.238585 0.953598 S\n0.014068 0.852288 0.286749 S\n0.239361 0.138961 0.973288 S\n0.024222 0.606500 0.065594 S\n0.497633 0.128122 0.133069 S\n0.127494 0.391071 0.900359 S\n0.748188 0.306351 0.475888 S\n0.225202 0.448417 0.430695 S\n0.233163 0.302954 0.644118 S\n0.303515 0.064803 0.592181 S\n0.070236 0.247085 0.420371 S\n0.244132 0.320280 0.179472 S\n0.900111 0.212626 0.723996 S\n0.426051 0.389990 0.962314 S\n0.696565 0.826522 0.369932 S\n0.297239 0.647695 0.925852 S\n0.265945 0.587732 0.196867 S\n0.316081 0.773545 0.681889 S\n0.791243 0.654092 0.186196 S\n0.364370 0.726842 0.429290 S\n0.889461 0.056155 0.400793 S\n0.952868 0.469419 0.342220 S\n0.462566 0.248810 0.500969 S\n0.190946 0.849106 0.048487 S\n0.507357 0.694441 0.141552 S\n0.081083 0.677719 0.554626 S\n0.667706 0.045327 0.563832 S\n0.792060 0.085581 0.152991 S\n0.852412 0.715971 0.727535 S\n0.089841 0.077049 0.184542 S\n0.341778 0.897552 0.259383 S\n0.947016 0.443261 0.591377 S\n0.008571 0.962654 0.679058 S\n0.650001 0.952968 0.950654 S\n0.951063 0.022356 0.935551 S\n0.521712 0.507678 0.371682 S\n0.611262 0.733877 0.584588 S\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Zn",
"S"
],
"chemical_system": "S-Zn",
"density": 3.402578295457802,
"density_atomic": 0.04204363306984208,
"volume": 2378.4814179564814,
"volume_molar": 14.323549893978324,
"formula_full": "Zn50 S50",
"formula_reduced": "ZnS",
"formula_anonymous": "AB",
"energy": -334.46731198,
"energy_per_atom": -3.3446731198,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -309.31731198,
"band_gap": 1.2531,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:50.912000Z",
"spacegroup": 1
}
]
}