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{
"id": "mp-1519495",
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"structure_string": "Sr1 Ca1 Zr4 O12\n1.0\n0.000000 -4.194742 -4.010903\n0.000000 -4.194742 4.010903\n-8.374294 0.000000 0.000000\nSr Ca Zr O\n1 1 4 12\ndirect\n0.944847 0.055153 0.000000 Sr\n0.541973 0.458027 0.500000 Ca\n0.480332 0.980449 0.260796 Zr\n0.480332 0.980449 0.739204 Zr\n0.019551 0.519668 0.739204 Zr\n0.019551 0.519668 0.260796 Zr\n0.203588 0.205130 0.218290 O\n0.794870 0.796412 0.218290 O\n0.794870 0.796412 0.781710 O\n0.203588 0.205130 0.781710 O\n0.316424 0.683576 0.309988 O\n0.718943 0.281057 0.241589 O\n0.718943 0.281057 0.758411 O\n0.316424 0.683576 0.690012 O\n0.471583 0.979464 0.000000 O\n0.506893 0.065448 0.500000 O\n0.020536 0.528417 0.000000 O\n0.934552 0.493107 0.500000 O\n",
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{
"id": "mp-777852",
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"structure_string": "Li8 Mn6 Fe2 B8 O24\n1.0\n5.256724 0.000000 0.000000\n0.030408 9.095367 0.000000\n0.201187 0.272244 10.495543\nLi Mn Fe B O\n8 6 2 8 24\ndirect\n0.146319 0.174845 0.668436 Li\n0.186256 0.160815 0.167750 Li\n0.322640 0.330578 0.416973 Li\n0.336844 0.325641 0.917023 Li\n0.647962 0.673876 0.667168 Li\n0.688384 0.660241 0.167910 Li\n0.819156 0.832522 0.417879 Li\n0.835889 0.825687 0.918146 Li\n0.177414 0.498219 0.132517 Mn\n0.158765 0.839237 0.633768 Mn\n0.331144 0.663965 0.382999 Mn\n0.331609 0.998821 0.883840 Mn\n0.679116 0.000016 0.135337 Mn\n0.829626 0.496260 0.881289 Mn\n0.653976 0.338934 0.630543 Fe\n0.838474 0.164861 0.385219 Fe\n0.173780 0.829517 0.126329 B\n0.159723 0.500020 0.625223 B\n0.334672 0.998930 0.377278 B\n0.327887 0.666917 0.875155 B\n0.673829 0.329397 0.126618 B\n0.657668 0.003487 0.625058 B\n0.836553 0.495752 0.376204 B\n0.827239 0.167065 0.874646 B\n0.096501 0.480617 0.346437 O\n0.089041 0.179418 0.860728 O\n0.173976 0.789163 0.844975 O\n0.194358 0.875713 0.417473 O\n0.214445 0.134677 0.362912 O\n0.215933 0.534995 0.917241 O\n0.276543 0.363317 0.612305 O\n0.289877 0.965000 0.096448 O\n0.301924 0.627007 0.596357 O\n0.322387 0.710206 0.167388 O\n0.413655 0.314370 0.111611 O\n0.404689 0.017354 0.665935 O\n0.594293 0.987526 0.348027 O\n0.589422 0.678632 0.860298 O\n0.673047 0.288223 0.843171 O\n0.694951 0.372753 0.416951 O\n0.722658 0.632756 0.362251 O\n0.717472 0.034915 0.917967 O\n0.788362 0.465234 0.095585 O\n0.766943 0.865646 0.610609 O\n0.802479 0.129799 0.595704 O\n0.822565 0.211182 0.168356 O\n0.913641 0.815178 0.111991 O\n0.905317 0.510111 0.663569 O\n",
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"B",
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],
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"density": 3.200950005201166,
"density_atomic": 0.09565351243925908,
"volume": 501.8111596318062,
"volume_molar": 6.295786329669931,
"formula_full": "Li8 Mn6 Fe2 B8 O24",
"formula_reduced": "Li4Mn3Fe(BO3)4",
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"energy": -377.59564513,
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"updated_at": "2021-11-28T01:35:45.885000Z",
"spacegroup": 1
},
{
"id": "mp-1227170",
"created_at": "2022-09-04T14:42:38.292977Z",
"structure_string": "Ca2 Nd2 Ga6 O14\n1.0\n7.974618 0.000000 0.000000\n0.000000 5.292600 0.000000\n0.000000 0.038666 7.994709\nCa Nd Ga O\n2 2 6 14\ndirect\n0.337125 0.486242 0.920267 Ca\n0.837125 0.513758 0.079733 Ca\n0.659460 0.485817 0.594864 Nd\n0.159460 0.514183 0.405136 Nd\n0.498971 0.000353 0.250685 Ga\n0.998971 0.999647 0.749315 Ga\n0.144164 0.037320 0.104869 Ga\n0.644164 0.962680 0.895131 Ga\n0.855948 0.035154 0.393344 Ga\n0.355948 0.964846 0.606656 Ga\n0.495423 0.794703 0.753134 O\n0.995423 0.205297 0.246866 O\n0.412484 0.781971 0.412284 O\n0.912484 0.218029 0.587716 O\n0.597379 0.794329 0.093683 O\n0.097379 0.205671 0.906317 O\n0.337147 0.217811 0.168118 O\n0.837147 0.782189 0.831882 O\n0.656132 0.206761 0.353003 O\n0.156132 0.793239 0.646997 O\n0.141988 0.694152 0.121439 O\n0.641988 0.305848 0.878561 O\n0.863780 0.691176 0.400493 O\n0.363780 0.308824 0.599507 O\n",
"nsites": 24,
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"elements": [
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],
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"density_atomic": 0.07112620221191511,
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"formula_full": "Ca2 Nd2 Ga6 O14",
"formula_reduced": "CaNdGa3O7",
"formula_anonymous": "ABC3D7",
"energy": -168.66054882,
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"updated_at": "2021-11-28T01:36:02.620000Z",
"spacegroup": 4
},
{
"id": "mp-849799",
"created_at": "2022-09-04T14:42:28.329590Z",
"structure_string": "Ca4 P12 H64 N12 O48\n1.0\n18.870687 0.000000 0.000000\n0.000000 7.004287 0.000000\n0.000000 4.784191 10.680461\nCa P H N O\n4 12 64 12 48\ndirect\n0.317817 0.591357 0.508505 Ca\n0.817817 0.408643 0.991495 Ca\n0.182183 0.591357 0.008505 Ca\n0.682183 0.408643 0.491495 Ca\n0.822775 0.379521 0.703499 P\n0.965950 0.443852 0.783841 P\n0.465950 0.556148 0.716159 P\n0.209360 0.029228 0.084349 P\n0.322775 0.620479 0.796501 P\n0.709360 0.970772 0.415651 P\n0.290640 0.029228 0.584349 P\n0.677225 0.379521 0.203499 P\n0.790640 0.970772 0.915651 P\n0.534050 0.443852 0.283841 P\n0.034050 0.556148 0.216159 P\n0.177225 0.620479 0.296501 P\n0.366751 0.152166 0.850443 H\n0.588982 0.303304 0.735485 H\n0.102993 0.293296 0.747028 H\n0.186824 0.401265 0.736301 H\n0.829069 0.846192 0.162833 H\n0.336674 0.821093 0.229847 H\n0.824893 0.788790 0.316290 H\n0.514432 0.794459 0.323789 H\n0.340401 0.033695 0.002777 H\n0.975974 0.765620 0.431557 H\n0.586194 0.059063 0.054805 H\n0.488043 0.768181 0.467247 H\n0.009922 0.987284 0.143827 H\n0.574486 0.825429 0.421246 H\n0.686824 0.598735 0.763699 H\n0.670460 0.086381 0.093782 H\n0.503631 0.256106 0.934645 H\n0.003631 0.743894 0.565355 H\n0.170460 0.913619 0.406218 H\n0.602993 0.706704 0.752972 H\n0.088982 0.696696 0.764515 H\n0.074486 0.174571 0.078754 H\n0.509922 0.012716 0.356173 H\n0.988043 0.231819 0.032753 H\n0.086194 0.940937 0.445195 H\n0.866751 0.847834 0.649557 H\n0.475974 0.234380 0.068443 H\n0.670931 0.846192 0.662833 H\n0.840401 0.966305 0.497223 H\n0.163326 0.821093 0.729847 H\n0.675107 0.788790 0.816290 H\n0.014432 0.205541 0.176211 H\n0.985568 0.794459 0.823789 H\n0.324893 0.211210 0.183710 H\n0.836674 0.178907 0.270153 H\n0.159599 0.033695 0.502777 H\n0.329069 0.153808 0.337167 H\n0.524026 0.765620 0.931557 H\n0.133249 0.152166 0.350443 H\n0.913806 0.059063 0.554805 H\n0.011957 0.768181 0.967247 H\n0.490078 0.987284 0.643827 H\n0.925514 0.825429 0.921246 H\n0.911018 0.303304 0.235485 H\n0.397007 0.293296 0.247028 H\n0.829540 0.086381 0.593782 H\n0.996369 0.256106 0.434645 H\n0.496369 0.743894 0.065355 H\n0.329540 0.913619 0.906218 H\n0.313176 0.401265 0.236301 H\n0.425514 0.174571 0.578754 H\n0.990078 0.012716 0.856173 H\n0.511957 0.231819 0.532753 H\n0.413806 0.940937 0.945195 H\n0.024026 0.234380 0.568443 H\n0.659599 0.966305 0.997223 H\n0.485568 0.205541 0.676211 H\n0.175107 0.211210 0.683710 H\n0.663326 0.178907 0.770153 H\n0.170931 0.153808 0.837167 H\n0.813176 0.598735 0.263699 H\n0.897007 0.706704 0.252972 H\n0.411018 0.696696 0.264515 H\n0.633249 0.847834 0.149557 H\n0.158238 0.268656 0.748589 N\n0.636861 0.987608 0.073779 N\n0.521748 0.851857 0.392693 N\n0.021748 0.148143 0.107307 N\n0.658238 0.731344 0.751411 N\n0.136861 0.012392 0.426221 N\n0.863139 0.987608 0.573779 N\n0.341762 0.268656 0.248589 N\n0.978252 0.851857 0.892693 N\n0.478252 0.148143 0.607307 N\n0.363139 0.012392 0.926221 N\n0.841762 0.731344 0.251411 N\n0.015258 0.272007 0.783876 O\n0.500103 0.336919 0.772444 O\n0.205027 0.598180 0.422226 O\n0.364190 0.712475 0.298345 O\n0.902606 0.467035 0.679998 O\n0.429382 0.606926 0.590561 O\n0.783329 0.479463 0.777392 O\n0.283329 0.520537 0.722608 O\n0.167207 0.868352 0.212512 O\n0.929382 0.393074 0.909439 O\n0.670045 0.765890 0.443985 O\n0.800312 0.056465 0.015473 O\n0.402606 0.532965 0.820002 O\n0.287826 0.032901 0.120821 O\n0.000103 0.663081 0.727556 O\n0.514746 0.200988 0.025361 O\n0.014746 0.799012 0.474639 O\n0.515258 0.727993 0.716124 O\n0.294973 0.598180 0.922226 O\n0.787826 0.967099 0.379179 O\n0.135810 0.712475 0.798345 O\n0.300312 0.943535 0.484527 O\n0.170045 0.234110 0.056015 O\n0.667207 0.131648 0.287488 O\n0.332793 0.868352 0.712512 O\n0.829955 0.765890 0.943985 O\n0.699688 0.056465 0.515473 O\n0.864190 0.287525 0.201655 O\n0.212174 0.032901 0.620821 O\n0.705027 0.401820 0.077774 O\n0.484742 0.272007 0.283876 O\n0.985254 0.200988 0.525361 O\n0.485254 0.799012 0.974639 O\n0.999897 0.336919 0.272444 O\n0.712174 0.967099 0.879179 O\n0.597394 0.467035 0.179998 O\n0.199688 0.943535 0.984527 O\n0.329955 0.234110 0.556015 O\n0.070618 0.606926 0.090561 O\n0.832793 0.131648 0.787488 O\n0.716671 0.479463 0.277392 O\n0.216671 0.520537 0.222608 O\n0.570618 0.393074 0.409439 O\n0.097394 0.532965 0.320002 O\n0.635810 0.287525 0.701655 O\n0.794973 0.401820 0.577774 O\n0.499897 0.663081 0.227556 O\n0.984742 0.727993 0.216124 O\n",
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"volume": 1411.6974905448246,
"volume_molar": 6.072457856142646,
"formula_full": "Ca4 P12 H64 N12 O48",
"formula_reduced": "CaP3H16(NO4)3",
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"updated_at": "2021-11-28T01:35:51.311000Z",
"spacegroup": 14
},
{
"id": "mp-1520023",
"created_at": "2022-09-04T14:42:28.344969Z",
"structure_string": "Ba1 Ca1 Pr1 Fe1 O6\n1.0\n0.000000 -4.184983 -4.184983\n4.184983 0.000000 -4.184983\n4.184983 -4.184983 0.000000\nBa Ca Pr Fe O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Ba\n0.250000 0.250000 0.250000 Ca\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Fe\n0.774196 0.225804 0.225804 O\n0.225804 0.774196 0.774196 O\n0.774196 0.225804 0.774196 O\n0.225804 0.774196 0.225804 O\n0.774196 0.774196 0.225804 O\n0.225804 0.225804 0.774196 O\n",
"nsites": 10,
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"elements": [
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],
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"formula_full": "Ba1 Ca1 Pr1 Fe1 O6",
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},
{
"id": "mp-1236244",
"created_at": "2022-09-04T14:42:40.130497Z",
"structure_string": "Li1 Eu2 Co1 O4\n1.0\n2.352539 -2.301344 -0.454716\n0.338311 3.377227 8.759963\n-0.375191 -4.996498 -0.992727\nLi Eu Co O\n1 2 1 4\ndirect\n0.003759 0.908039 0.256778 Li\n0.008196 0.649846 0.495849 Eu\n0.992131 0.311277 0.671762 Eu\n0.993203 0.049614 0.910357 Co\n0.005268 0.341541 0.188749 O\n0.506979 0.077232 0.426334 O\n0.513186 0.885652 0.731043 O\n0.993003 0.607018 0.954956 O\n",
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{
"id": "mp-1176418",
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"structure_string": "Na4 Bi2 As2 C2 O14\n1.0\n7.265042 0.000000 0.000000\n0.000000 5.450849 0.000000\n0.000000 0.357945 9.532081\nNa Bi As C O\n4 2 2 2 14\ndirect\n0.008993 0.232480 0.789840 Na\n0.491007 0.232480 0.789840 Na\n0.508993 0.767520 0.210160 Na\n0.991007 0.767520 0.210160 Na\n0.750000 0.782266 0.630934 Bi\n0.250000 0.217734 0.369066 Bi\n0.250000 0.717796 0.598872 As\n0.750000 0.282204 0.401128 As\n0.750000 0.726506 0.921747 C\n0.250000 0.273494 0.078253 C\n0.250000 0.287026 0.946508 O\n0.750000 0.942098 0.850680 O\n0.750000 0.532378 0.842906 O\n0.060815 0.849302 0.674267 O\n0.439185 0.849302 0.674267 O\n0.750000 0.209923 0.582271 O\n0.250000 0.405307 0.619334 O\n0.750000 0.594693 0.380666 O\n0.250000 0.790077 0.417729 O\n0.560815 0.150698 0.325733 O\n0.939185 0.150698 0.325733 O\n0.250000 0.467622 0.157094 O\n0.250000 0.057902 0.149320 O\n0.750000 0.712974 0.053492 O\n",
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},
{
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