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{
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{
"id": "mp-754071",
"created_at": "2022-09-04T14:48:18.217650Z",
"structure_string": "Pb4 O6\n1.0\n3.573872 0.000000 0.000000\n0.000000 5.770358 0.000000\n0.000000 0.000000 7.424489\nPb O\n4 6\ndirect\n0.500000 0.667576 0.101296 Pb\n0.500000 0.143003 0.385231 Pb\n0.000000 0.643003 0.614769 Pb\n0.000000 0.167576 0.898704 Pb\n0.000000 0.920649 0.139551 O\n0.000000 0.423893 0.146900 O\n0.500000 0.710878 0.409026 O\n0.000000 0.210878 0.590974 O\n0.500000 0.923893 0.853100 O\n0.500000 0.420649 0.860449 O\n",
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},
{
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"created_at": "2022-09-04T14:48:18.231371Z",
"structure_string": "Fe4 Sn2 S8\n1.0\n-3.475738 3.549118 4.932394\n3.475738 -3.549118 4.932394\n3.475738 3.549118 -4.932394\nFe Sn S\n4 2 8\ndirect\n0.617472 0.867472 0.750000 Fe\n0.382528 0.132528 0.250000 Fe\n0.000000 0.000000 0.500000 Fe\n0.000000 0.500000 0.000000 Fe\n0.000000 0.500000 0.500000 Sn\n0.500000 0.500000 0.000000 Sn\n0.236616 0.758155 0.021539 S\n0.236616 0.215077 0.478461 S\n0.763786 0.238521 0.525264 S\n0.786743 0.761479 0.025264 S\n0.763384 0.784923 0.521539 S\n0.763384 0.241845 0.978461 S\n0.213257 0.238521 0.974736 S\n0.236214 0.761479 0.474736 S\n",
"nsites": 14,
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"elements": [
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],
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"density": 4.894144798263346,
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"volume": 243.38018843990454,
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"formula_full": "Fe4 Sn2 S8",
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"updated_at": "2021-11-28T01:38:56.059000Z",
"spacegroup": 74
},
{
"id": "mp-1209636",
"created_at": "2022-09-04T14:48:18.206551Z",
"structure_string": "Rb4 Dy4 S8 O36\n1.0\n0.000000 8.609102 0.000000\n9.251710 0.000000 -5.351699\n-8.866809 0.000000 -5.035809\nRb Dy S O\n4 4 8 36\ndirect\n0.335078 0.679811 0.959857 Rb\n0.664922 0.320189 0.040143 Rb\n0.835078 0.820189 0.540143 Rb\n0.164922 0.179811 0.459857 Rb\n0.371154 0.970174 0.718633 Dy\n0.628846 0.029826 0.281367 Dy\n0.871154 0.529826 0.781367 Dy\n0.128846 0.470174 0.218633 Dy\n0.131847 0.314427 0.875593 S\n0.868153 0.685573 0.124407 S\n0.631847 0.185573 0.624407 S\n0.368153 0.814427 0.375593 S\n0.196339 0.611698 0.598477 S\n0.803661 0.388302 0.401523 S\n0.696339 0.888302 0.901523 S\n0.303661 0.111698 0.098477 S\n0.792680 0.021259 0.974439 O\n0.207320 0.978741 0.025561 O\n0.292680 0.478741 0.525561 O\n0.707320 0.521259 0.474439 O\n0.203023 0.174244 0.763594 O\n0.796977 0.825756 0.236406 O\n0.703023 0.325756 0.736406 O\n0.296977 0.674244 0.263594 O\n0.297958 0.743402 0.682046 O\n0.702042 0.256598 0.317954 O\n0.797958 0.756598 0.817954 O\n0.202042 0.243402 0.182046 O\n0.395265 0.124239 0.981730 O\n0.604735 0.875761 0.018270 O\n0.895265 0.375761 0.518270 O\n0.104735 0.624239 0.481730 O\n0.119608 0.939096 0.779211 O\n0.880392 0.060904 0.220789 O\n0.619608 0.560904 0.720789 O\n0.380392 0.439096 0.279211 O\n0.252049 0.416656 0.984415 O\n0.747951 0.583344 0.015585 O\n0.752049 0.083344 0.515585 O\n0.247951 0.916656 0.484415 O\n0.012815 0.300718 0.973545 O\n0.987185 0.699282 0.026455 O\n0.512815 0.199282 0.526455 O\n0.487185 0.800718 0.473545 O\n0.061423 0.378569 0.788977 O\n0.938577 0.621431 0.211023 O\n0.561423 0.121431 0.711023 O\n0.438577 0.878569 0.288977 O\n0.593408 0.891100 0.786507 O\n0.406592 0.108900 0.213493 O\n0.093408 0.608900 0.713493 O\n0.906592 0.391100 0.286507 O\n",
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"elements": [
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],
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"density_atomic": 0.06422765645041181,
"volume": 809.6200744946625,
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"formula_full": "Rb4 Dy4 S8 O36",
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"formula_anonymous": "ABC2D9",
"energy": -348.76778603,
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"updated_at": "2021-11-28T01:39:04.325000Z",
"spacegroup": 14
},
{
"id": "mp-1214138",
"created_at": "2022-09-04T14:48:18.207660Z",
"structure_string": "Ca10 V6 O26\n1.0\n5.007736 -8.673654 0.000000\n5.007736 8.673654 0.000000\n0.000000 0.000000 6.956411\nCa V O\n10 6 26\ndirect\n0.666667 0.333333 0.206367 Ca\n0.333333 0.666667 0.706367 Ca\n0.666667 0.333333 0.711815 Ca\n0.333333 0.666667 0.211815 Ca\n0.748049 0.985600 0.959177 Ca\n0.237550 0.251951 0.959177 Ca\n0.251951 0.014400 0.459177 Ca\n0.014400 0.762450 0.959177 Ca\n0.762450 0.748049 0.459177 Ca\n0.985600 0.237550 0.459177 Ca\n0.598274 0.627320 0.958258 V\n0.029047 0.401726 0.958258 V\n0.401726 0.372680 0.458258 V\n0.372680 0.970953 0.958258 V\n0.970953 0.598274 0.458258 V\n0.627320 0.029047 0.458258 V\n0.657055 0.748310 0.759884 O\n0.091255 0.342945 0.759884 O\n0.342945 0.251690 0.259884 O\n0.251690 0.908745 0.759884 O\n0.908745 0.657055 0.259884 O\n0.748310 0.091255 0.259884 O\n0.752795 0.083879 0.652356 O\n0.331085 0.247205 0.652356 O\n0.247205 0.916121 0.152356 O\n0.916121 0.668915 0.652356 O\n0.668915 0.752795 0.152356 O\n0.083879 0.331085 0.152356 O\n0.832457 0.332775 0.956228 O\n0.500318 0.167543 0.956228 O\n0.167543 0.667225 0.456228 O\n0.667225 0.499682 0.956228 O\n0.499682 0.832457 0.456228 O\n0.332775 0.500318 0.456228 O\n0.395339 0.531516 0.964012 O\n0.136178 0.604661 0.964012 O\n0.604661 0.468484 0.464012 O\n0.468484 0.863822 0.964012 O\n0.863822 0.395339 0.464012 O\n0.531516 0.136178 0.464012 O\n0.000000 0.000000 0.958272 O\n0.000000 0.000000 0.458272 O\n",
"nsites": 42,
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"elements": [
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"V",
"O"
],
"chemical_system": "Ca-O-V",
"density": 3.0842046833976204,
"density_atomic": 0.06950091821646044,
"volume": 604.3085627903663,
"volume_molar": 8.664836256183058,
"formula_full": "Ca10 V6 O26",
"formula_reduced": "Ca5V3O13",
"formula_anonymous": "A3B5C13",
"energy": -327.0844955,
"energy_per_atom": -7.787726083333333,
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"updated_at": "2021-11-28T01:38:49.557000Z",
"spacegroup": 173
},
{
"id": "mp-1182569",
"created_at": "2022-09-04T14:48:18.216977Z",
"structure_string": "Ba2 Ca3 Tl2 Cu4 O12\n1.0\n4.485056 -0.069643 -0.186425\n-0.096439 3.815471 -0.219992\n1.162204 0.758936 21.713305\nBa Ca Tl Cu O\n2 3 2 4 12\ndirect\n0.953677 0.819849 0.670840 Ba\n0.137446 0.143111 0.298250 Ba\n0.918937 0.111966 0.157423 Ca\n0.973953 0.015959 0.839697 Ca\n0.007221 0.037930 0.981170 Ca\n0.585179 0.651522 0.416870 Tl\n0.429448 0.289757 0.567153 Tl\n0.470625 0.581118 0.078802 Cu\n0.005159 0.955971 0.496975 Cu\n0.454047 0.344107 0.742742 Cu\n0.500708 0.526990 0.918177 Cu\n0.472493 0.889175 0.812785 O\n0.462877 0.840671 0.741636 O\n0.470853 0.084480 0.095054 O\n0.995328 0.521286 0.911763 O\n0.282821 0.140331 0.444525 O\n0.744062 0.790064 0.554327 O\n0.058016 0.625845 0.217657 O\n0.639220 0.162114 0.246261 O\n0.968078 0.334440 0.747751 O\n0.076995 0.437735 0.065177 O\n0.504853 0.030103 0.933345 O\n0.867563 0.721603 0.068489 O\n",
"nsites": 23,
"nelements": 5,
"elements": [
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"Ca",
"Tl",
"Cu",
"O"
],
"chemical_system": "Ba-Ca-Cu-O-Tl",
"density": 5.563577684699007,
"density_atomic": 0.06165686852120283,
"volume": 373.0322436354461,
"volume_molar": 9.767185561701176,
"formula_full": "Ba2 Ca3 Tl2 Cu4 O12",
"formula_reduced": "Ba2Ca3Tl2(CuO3)4",
"formula_anonymous": "A2B2C3D4E12",
"energy": -121.02042641,
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"updated_at": "2021-11-28T01:38:39.725000Z",
"spacegroup": 1
},
{
"id": "mp-1226136",
"created_at": "2022-09-04T14:48:18.245031Z",
"structure_string": "K8 Sn8 Se20 O9\n1.0\n8.202969 -7.641637 0.000000\n8.202969 7.641637 0.000000\n1.084251 0.000000 11.158303\nK Sn Se O\n8 8 20 9\ndirect\n0.103631 0.103631 0.103631 K\n0.915895 0.915895 0.915895 K\n0.621081 0.207165 0.520492 K\n0.520492 0.621081 0.207165 K\n0.207165 0.520492 0.621081 K\n0.391065 0.802682 0.487215 K\n0.487215 0.391065 0.802682 K\n0.802682 0.487215 0.391065 K\n0.086472 0.118749 0.533592 Sn\n0.533592 0.086472 0.118749 Sn\n0.118749 0.533592 0.086472 Sn\n0.898832 0.882312 0.460782 Sn\n0.460782 0.898832 0.882312 Sn\n0.882312 0.460782 0.898832 Sn\n0.309953 0.309953 0.309953 Sn\n0.686853 0.686853 0.686853 Sn\n0.082810 0.315321 0.385823 Se\n0.385823 0.082810 0.315321 Se\n0.315321 0.385823 0.082810 Se\n0.912164 0.685996 0.603929 Se\n0.603929 0.912164 0.685996 Se\n0.685996 0.603929 0.912164 Se\n0.119114 0.937251 0.392561 Se\n0.392561 0.119114 0.937251 Se\n0.937251 0.392561 0.119114 Se\n0.870835 0.058045 0.608434 Se\n0.608434 0.870835 0.058045 Se\n0.058045 0.608434 0.870835 Se\n0.206712 0.157231 0.750265 Se\n0.750265 0.206712 0.157231 Se\n0.157231 0.750265 0.206712 Se\n0.774713 0.838400 0.276184 Se\n0.276184 0.774713 0.838400 Se\n0.838400 0.276184 0.774713 Se\n0.428584 0.428584 0.428584 Se\n0.568388 0.568388 0.568388 Se\n0.309048 0.718918 0.697746 O\n0.697746 0.309048 0.718918 O\n0.718918 0.697746 0.309048 O\n0.713021 0.246790 0.298151 O\n0.298151 0.713021 0.246790 O\n0.246790 0.298151 0.713021 O\n0.847579 0.084219 0.156097 O\n0.156097 0.847579 0.084219 O\n0.084219 0.156097 0.847579 O\n",
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],
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"density_atomic": 0.032168209896505366,
"volume": 1398.8966170258866,
"volume_molar": 18.72078296981712,
"formula_full": "K8 Sn8 Se20 O9",
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"formula_anonymous": "A8B8C9D20",
"energy": -203.35955278999995,
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},
{
"id": "mp-772072",
"created_at": "2022-09-04T14:48:18.232760Z",
"structure_string": "Li8 Fe4 Si4 C4 O28\n1.0\n0.203994 -0.000100 5.147606\n17.114115 -0.000115 0.269219\n-0.000042 6.297227 -0.000122\nLi Fe Si C O\n8 4 4 4 28\ndirect\n0.212171 0.113332 0.508908 Li\n0.212370 0.613113 0.509425 Li\n0.212175 0.113338 0.991110 Li\n0.212382 0.613117 0.990592 Li\n0.787716 0.386715 0.491054 Li\n0.787606 0.886920 0.490421 Li\n0.787713 0.386710 0.008932 Li\n0.787593 0.886916 0.009564 Li\n0.795153 0.673885 0.750002 Fe\n0.204654 0.326052 0.250003 Fe\n0.795178 0.173938 0.750004 Fe\n0.204959 0.826083 0.249994 Fe\n0.714061 0.215894 0.249995 Si\n0.714069 0.715936 0.249998 Si\n0.285810 0.284119 0.750002 Si\n0.286006 0.784044 0.750002 Si\n0.731411 0.026350 0.749997 C\n0.731245 0.526470 0.750001 C\n0.268567 0.473628 0.250004 C\n0.268870 0.973519 0.250000 C\n0.291468 0.047050 0.250001 O\n0.291617 0.547180 0.250003 O\n0.708492 0.452951 0.750002 O\n0.708458 0.952821 0.749998 O\n0.959835 0.056347 0.750002 O\n0.959676 0.556546 0.750004 O\n0.040105 0.443654 0.249996 O\n0.040514 0.943432 0.249996 O\n0.534293 0.077482 0.749991 O\n0.534116 0.577639 0.749996 O\n0.465701 0.422482 0.250011 O\n0.465997 0.922401 0.250003 O\n0.168229 0.197240 0.749991 O\n0.168255 0.697240 0.750001 O\n0.831651 0.302768 0.250009 O\n0.831802 0.802743 0.249998 O\n0.393504 0.228156 0.249981 O\n0.393499 0.728179 0.249988 O\n0.606407 0.271832 0.750016 O\n0.606576 0.771792 0.750012 O\n0.817847 0.161493 0.050061 O\n0.817975 0.661524 0.050101 O\n0.817836 0.161493 0.449936 O\n0.817963 0.661525 0.449902 O\n0.182059 0.338516 0.550071 O\n0.182190 0.838459 0.550095 O\n0.182051 0.338516 0.949928 O\n0.182178 0.838460 0.949899 O\n",
"nsites": 48,
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"elements": [
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"C",
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],
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"density": 2.6574772803600215,
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"volume": 554.4192124408223,
"volume_molar": 6.955813619514531,
"formula_full": "Li8 Fe4 Si4 C4 O28",
"formula_reduced": "Li2FeSiCO7",
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"energy": -351.7970926,
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"spacegroup": 11
},
{
"id": "mp-1235663",
"created_at": "2022-09-04T14:48:18.243459Z",
"structure_string": "Li1 Ag4 Ru4 O12\n1.0\n-5.121659 5.121437 0.001981\n5.119677 0.000000 5.119677\n5.121659 5.121437 -0.001981\nLi Ag Ru O\n1 4 4 12\ndirect\n0.127506 0.250000 0.127506 Li\n0.580700 0.553216 0.974268 Ag\n0.974765 0.948414 0.974765 Ag\n0.974765 0.551586 0.974765 Ag\n0.974268 0.946784 0.580700 Ag\n0.500352 0.000740 0.998873 Ru\n0.500303 0.000399 0.500303 Ru\n0.500303 0.499601 0.500303 Ru\n0.998873 0.499260 0.500352 Ru\n0.822880 0.249958 0.426949 O\n0.569990 0.140591 0.179573 O\n0.569990 0.749826 0.179573 O\n0.822875 0.250000 0.822875 O\n0.822880 0.645973 0.426949 O\n0.426787 0.250000 0.426787 O\n0.570025 0.750000 0.570025 O\n0.179324 0.750000 0.179324 O\n0.179573 0.359409 0.569990 O\n0.426949 0.250042 0.822880 O\n0.426949 0.854027 0.822880 O\n0.179573 0.750174 0.569990 O\n",
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],
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"volume": 268.6847392817051,
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"formula_full": "Li1 Ag4 Ru4 O12",
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