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{
"id": "mp-1234363",
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"structure_string": "Ba2 Y2 Mg1 Fe4 O10\n1.0\n4.030142 0.000000 0.000000\n0.000000 9.085065 0.231228\n0.000000 0.212213 7.829342\nBa Y Mg Fe O\n2 2 1 4 10\ndirect\n0.000000 0.033260 0.534323 Ba\n0.000000 0.132464 0.031005 Ba\n0.000000 0.535760 0.000700 Y\n0.000000 0.497636 0.499106 Y\n0.500000 0.863267 0.978980 Mg\n0.499999 0.722762 0.278184 Fe\n0.499999 0.316265 0.750997 Fe\n0.499999 0.320999 0.269304 Fe\n0.499999 0.712069 0.703851 Fe\n0.499999 0.592936 0.495040 O\n0.499999 0.250256 0.511683 O\n0.499999 0.653730 0.990005 O\n0.499999 0.331704 0.009447 O\n0.000000 0.677252 0.726275 O\n0.000000 0.356000 0.256942 O\n0.000000 0.674084 0.251444 O\n0.000000 0.352780 0.756586 O\n0.499999 0.959940 0.189358 O\n0.499999 0.958503 0.758438 O\n",
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"formula_full": "Ba2 Y2 Mg1 Fe4 O10",
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{
"id": "mp-1173197",
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"structure_string": "Sr8 Ce5 Nd3 Cu2 O24\n1.0\n10.375960 1.247388 0.000000\n-4.064938 5.804885 0.000000\n0.000000 0.000000 11.212160\nSr Ce Nd Cu O\n8 5 3 2 24\ndirect\n0.358587 0.739578 0.154787 Sr\n0.358587 0.739578 0.845213 Sr\n0.321361 0.293702 0.352713 Sr\n0.321361 0.293702 0.647287 Sr\n0.732556 0.024549 0.728626 Sr\n0.617528 0.371409 0.171020 Sr\n0.617528 0.371409 0.828980 Sr\n0.732556 0.024549 0.271374 Sr\n0.966591 0.260752 0.500000 Ce\n0.239140 0.112533 0.000000 Ce\n0.469136 0.970230 0.500000 Ce\n0.716542 0.808796 0.000000 Ce\n0.684135 0.647873 0.500000 Ce\n0.018740 0.735216 0.351123 Nd\n0.018740 0.735216 0.648877 Nd\n0.005028 0.410128 0.000000 Nd\n0.978696 0.929633 0.151941 Cu\n0.978696 0.929633 0.848059 Cu\n0.169722 0.004122 0.788991 O\n0.172777 0.763570 0.000000 O\n0.216400 0.876808 0.500000 O\n0.508266 0.038109 0.696233 O\n0.224802 0.414529 0.000000 O\n0.182712 0.380736 0.500000 O\n0.520671 0.792544 0.000000 O\n0.485702 0.671386 0.500000 O\n0.169722 0.004122 0.211009 O\n0.493060 0.560009 0.228802 O\n0.493060 0.560009 0.771198 O\n0.455671 0.188262 0.000000 O\n0.513953 0.318466 0.500000 O\n0.819840 0.760074 0.255838 O\n0.819840 0.760074 0.744162 O\n0.508266 0.038109 0.303767 O\n0.778888 0.566291 0.000000 O\n0.842419 0.520743 0.500000 O\n0.978570 0.040235 0.000000 O\n0.770255 0.144186 0.000000 O\n0.726268 0.026473 0.500000 O\n0.960281 0.380703 0.297544 O\n0.960281 0.380703 0.702456 O\n0.953467 0.938651 0.500000 O\n",
"nsites": 42,
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"elements": [
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"Nd",
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"O"
],
"chemical_system": "Ce-Cu-Nd-O-Sr",
"density": 5.319135733053019,
"density_atomic": 0.05736338730566197,
"volume": 732.1743358041629,
"volume_molar": 10.49823074064804,
"formula_full": "Sr8 Ce5 Nd3 Cu2 O24",
"formula_reduced": "Sr8Ce5Nd3(CuO12)2",
"formula_anonymous": "A2B3C5D8E24",
"energy": -309.86233546,
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"spacegroup": 6
},
{
"id": "mp-1224740",
"created_at": "2022-09-04T14:46:16.529950Z",
"structure_string": "K7 Fe5 O16\n1.0\n0.000000 5.672901 0.000000\n0.073490 0.000000 9.648804\n10.802331 0.000000 0.116769\nK Fe O\n7 5 16\ndirect\n0.750000 0.523828 0.161377 K\n0.750000 0.029727 0.342253 K\n0.250000 0.510306 0.911534 K\n0.250000 0.982110 0.656784 K\n0.250000 0.351693 0.430703 K\n0.750000 0.129494 0.938763 K\n0.750000 0.651332 0.587369 K\n0.250000 0.782039 0.391734 Fe\n0.250000 0.220343 0.104109 Fe\n0.750000 0.246438 0.578528 Fe\n0.750000 0.753219 0.906644 Fe\n0.250000 0.858835 0.069389 Fe\n0.250000 0.856931 0.244606 O\n0.250000 0.174115 0.253032 O\n0.750000 0.263116 0.729354 O\n0.750000 0.601565 0.828516 O\n0.250000 0.612188 0.381677 O\n0.250000 0.042620 0.022823 O\n0.750000 0.399642 0.503080 O\n0.750000 0.887554 0.803101 O\n0.015264 0.835179 0.468748 O\n0.485609 0.318956 0.062252 O\n0.516072 0.158538 0.531555 O\n0.001920 0.748779 0.014757 O\n0.983928 0.158538 0.531555 O\n0.498080 0.748779 0.014757 O\n0.484736 0.835179 0.468748 O\n0.014391 0.318956 0.062252 O\n",
"nsites": 28,
"nelements": 3,
"elements": [
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],
"chemical_system": "Fe-K-O",
"density": 2.2718800600211804,
"density_atomic": 0.04735846518754833,
"volume": 591.2353765924379,
"volume_molar": 12.71608092904025,
"formula_full": "K7 Fe5 O16",
"formula_reduced": "K7Fe5O16",
"formula_anonymous": "A5B7C16",
"energy": -167.66014518,
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"updated_at": "2021-11-28T01:37:29.965000Z",
"spacegroup": 6
},
{
"id": "mp-1181843",
"created_at": "2022-09-04T14:46:17.680831Z",
"structure_string": "Cr2 N4 O8\n1.0\n5.716944 0.000000 0.000000\n0.000000 5.944900 0.000000\n0.000000 2.685281 7.483017\nCr N O\n2 4 8\ndirect\n0.000000 0.978053 0.009563 Cr\n0.500000 0.358291 0.367676 Cr\n0.000000 0.370465 0.379814 N\n0.000000 0.744778 0.743338 N\n0.500000 0.115939 0.960223 N\n0.500000 0.081596 0.423941 N\n0.242119 0.946389 0.132602 O\n0.757881 0.946389 0.132602 O\n0.000000 0.736283 0.898812 O\n0.000000 0.223107 0.842780 O\n0.185535 0.417698 0.451448 O\n0.814465 0.417698 0.451448 O\n0.500000 0.463698 0.152285 O\n0.500000 0.052616 0.839466 O\n",
"nsites": 14,
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"elements": [
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"N",
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],
"chemical_system": "Cr-N-O",
"density": 1.880519209732442,
"density_atomic": 0.05504816061683363,
"volume": 254.32275743867135,
"volume_molar": 10.939767455478684,
"formula_full": "Cr2 N4 O8",
"formula_reduced": "Cr(NO2)2",
"formula_anonymous": "AB2C4",
"energy": -97.74088219,
"energy_per_atom": -6.981491585,
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"updated_at": "2021-11-28T01:37:30.845000Z",
"spacegroup": 6
},
{
"id": "mp-1177623",
"created_at": "2022-09-04T14:46:17.779483Z",
"structure_string": "Li12 Mn4 Fe4 Co4 P12 O48\n1.0\n6.078336 0.000000 0.000000\n0.000000 10.475899 0.000000\n0.000000 0.010524 14.296581\nLi Mn Fe Co P O\n12 4 4 4 12 48\ndirect\n0.749599 0.001462 0.667397 Li\n0.248338 0.000907 0.999501 Li\n0.751662 0.000907 0.999501 Li\n0.249191 0.000942 0.333452 Li\n0.750809 0.000942 0.333452 Li\n0.250401 0.001462 0.667397 Li\n0.249753 0.498846 0.500511 Li\n0.750247 0.498846 0.500511 Li\n0.249258 0.498439 0.167488 Li\n0.750742 0.498439 0.167488 Li\n0.250436 0.498842 0.832767 Li\n0.749564 0.498842 0.832767 Li\n0.500000 0.781840 0.160562 Mn\n0.500000 0.781034 0.826338 Mn\n0.000000 0.719063 0.659958 Mn\n0.500000 0.279532 0.006763 Mn\n0.500000 0.781530 0.492244 Fe\n0.000000 0.719498 0.992528 Fe\n0.000000 0.718562 0.326003 Fe\n0.500000 0.280301 0.341951 Fe\n0.500000 0.276446 0.673211 Co\n0.000000 0.222817 0.839346 Co\n0.000000 0.219996 0.506742 Co\n0.000000 0.219497 0.173543 Co\n0.000000 0.909971 0.806143 P\n0.000000 0.907519 0.138122 P\n0.000000 0.907931 0.471953 P\n0.500000 0.592393 0.307328 P\n0.500000 0.590988 0.637360 P\n0.500000 0.592641 0.973018 P\n0.000000 0.404309 0.361143 P\n0.000000 0.404891 0.028895 P\n0.000000 0.402717 0.693950 P\n0.500000 0.094697 0.859544 P\n0.500000 0.096164 0.194972 P\n0.500000 0.096446 0.527192 P\n0.500000 0.959908 0.238356 O\n0.500000 0.959175 0.569103 O\n0.500000 0.958332 0.902743 O\n0.000000 0.906159 0.579397 O\n0.000000 0.903957 0.913615 O\n0.000000 0.902525 0.245756 O\n0.202220 0.837762 0.092587 O\n0.797780 0.837762 0.092587 O\n0.203032 0.836269 0.427938 O\n0.796968 0.836269 0.427938 O\n0.202104 0.840024 0.760508 O\n0.797896 0.840024 0.760508 O\n0.702038 0.661698 0.592173 O\n0.297962 0.661698 0.592173 O\n0.703433 0.663333 0.263156 O\n0.296567 0.663333 0.263156 O\n0.703556 0.663822 0.929564 O\n0.296444 0.663822 0.929564 O\n0.500000 0.594882 0.414724 O\n0.500000 0.592943 0.080481 O\n0.500000 0.595758 0.744980 O\n0.000000 0.541573 0.402648 O\n0.000000 0.543241 0.068289 O\n0.000000 0.539527 0.736924 O\n0.500000 0.455731 0.265227 O\n0.500000 0.456819 0.929392 O\n0.500000 0.452735 0.598017 O\n0.000000 0.402388 0.253605 O\n0.000000 0.399275 0.921173 O\n0.000000 0.402605 0.586355 O\n0.201197 0.335080 0.075147 O\n0.201628 0.332670 0.406137 O\n0.203756 0.331666 0.737872 O\n0.796244 0.331666 0.737872 O\n0.798803 0.335080 0.075147 O\n0.798372 0.332670 0.406137 O\n0.704794 0.164700 0.902976 O\n0.295206 0.164700 0.902976 O\n0.704421 0.167579 0.238086 O\n0.703784 0.168175 0.571187 O\n0.295579 0.167579 0.238086 O\n0.296216 0.168175 0.571187 O\n0.500000 0.096539 0.751768 O\n0.500000 0.097134 0.419695 O\n0.500000 0.094608 0.087358 O\n0.000000 0.047851 0.766053 O\n0.000000 0.046027 0.098399 O\n0.000000 0.045095 0.430239 O\n",
"nsites": 84,
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"elements": [
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],
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"density": 3.469035812563488,
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"formula_full": "Li12 Mn4 Fe4 Co4 P12 O48",
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"updated_at": "2021-11-28T01:37:26.985000Z",
"spacegroup": 6
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{
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"created_at": "2022-09-04T14:46:17.905698Z",
"structure_string": "Cr1 Co3 P4 O16\n1.0\n5.834495 0.000000 0.000000\n0.000000 4.782903 0.000000\n0.000000 0.153311 9.881649\nCr Co P O\n1 3 4 16\ndirect\n0.000000 0.032947 0.729007 Cr\n0.500000 0.946679 0.279199 Co\n0.500000 0.528856 0.770748 Co\n0.000000 0.447494 0.220110 Co\n0.000000 0.909823 0.406428 P\n0.000000 0.590298 0.905027 P\n0.500000 0.418299 0.094282 P\n0.500000 0.090272 0.595116 P\n0.000000 0.827113 0.555452 O\n0.207016 0.766166 0.330066 O\n0.792984 0.766166 0.330066 O\n0.500000 0.771043 0.618774 O\n0.500000 0.733698 0.112648 O\n0.204405 0.743644 0.829726 O\n0.795595 0.743644 0.829726 O\n0.000000 0.664121 0.055473 O\n0.500000 0.347944 0.942388 O\n0.705482 0.267312 0.169345 O\n0.294518 0.267312 0.169345 O\n0.000000 0.275685 0.887264 O\n0.000000 0.227620 0.386126 O\n0.706296 0.234939 0.669591 O\n0.293704 0.234939 0.669591 O\n0.500000 0.163985 0.444502 O\n",
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"formula_full": "Cr1 Co3 P4 O16",
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"energy": -183.76881034,
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{
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"structure_string": "Fe1 Co3 P4 O16\n1.0\n5.907173 0.000000 0.000000\n0.000000 4.838827 0.000000\n0.000000 0.075402 9.824472\nFe Co P O\n1 3 4 16\ndirect\n0.000000 0.043448 0.723104 Fe\n0.500000 0.969749 0.270172 Co\n0.500000 0.570739 0.785406 Co\n0.000000 0.468097 0.229804 Co\n0.000000 0.904335 0.400249 P\n0.000000 0.580530 0.906472 P\n0.500000 0.410774 0.096027 P\n0.500000 0.090664 0.599810 P\n0.000000 0.847385 0.553038 O\n0.204187 0.759377 0.328459 O\n0.795813 0.759377 0.328459 O\n0.500000 0.773778 0.620158 O\n0.500000 0.725726 0.118852 O\n0.202342 0.733257 0.830203 O\n0.797658 0.733257 0.830203 O\n0.000000 0.654491 0.057857 O\n0.500000 0.346974 0.942623 O\n0.703874 0.260437 0.167184 O\n0.296126 0.260437 0.167184 O\n0.000000 0.271170 0.884849 O\n0.000000 0.221441 0.376210 O\n0.705474 0.236277 0.669768 O\n0.294526 0.236277 0.669768 O\n0.500000 0.142002 0.444142 O\n",
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{
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},
{
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"created_at": "2022-09-04T14:46:18.587008Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n2.948393 0.000000 0.000000\n0.000000 5.968975 0.000000\n0.000000 2.859872 12.205358\nLi Mn Co O\n7 2 3 12\ndirect\n0.000000 0.163002 0.657809 Li\n0.500000 0.990440 0.504782 Li\n0.000000 0.834259 0.338776 Li\n0.500000 0.663320 0.172250 Li\n0.000000 0.495705 0.005337 Li\n0.500000 0.347704 0.820778 Li\n0.000000 0.676709 0.659911 Li\n0.000000 0.998791 0.001000 Mn\n0.500000 0.830300 0.824104 Mn\n0.500000 0.506795 0.506618 Co\n0.000000 0.326227 0.336428 Co\n0.500000 0.168636 0.173327 Co\n0.000000 0.727170 0.500843 O\n0.500000 0.567469 0.350260 O\n0.000000 0.418093 0.175497 O\n0.500000 0.223458 0.993721 O\n0.000000 0.053116 0.837431 O\n0.500000 0.913488 0.677891 O\n0.000000 0.611010 0.834966 O\n0.500000 0.422670 0.649640 O\n0.000000 0.266282 0.494254 O\n0.500000 0.091958 0.336394 O\n0.000000 0.926833 0.154003 O\n0.500000 0.776565 0.993981 O\n",
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"formula_full": "Li7 Mn2 Co3 O12",
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{
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"structure_string": "Cs1 Se1 Br3\n1.0\n5.575018 0.000000 0.000000\n0.000000 5.559635 0.000000\n0.000000 0.008602 5.560457\nCs Se Br\n1 1 3\ndirect\n0.500000 0.999145 0.995153 Cs\n0.000000 0.503092 0.485835 Se\n0.500000 0.504893 0.486293 Br\n0.000000 0.499682 0.985603 Br\n0.000000 0.003185 0.487116 Br\n",
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{
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{
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"structure_string": "Li9 Mn2 Co5 O16\n1.0\n2.885781 0.000000 0.000000\n0.000000 5.865469 0.000000\n0.000000 0.109315 17.314911\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.746572 0.865319 Li\n0.500000 0.250867 0.622993 Li\n0.500000 0.751599 0.382498 Li\n0.000000 0.995114 0.734434 Li\n0.000000 0.503668 0.509109 Li\n0.000000 0.995638 0.262092 Li\n0.500000 0.251840 0.130192 Li\n0.000000 0.501396 0.994254 Li\n0.500000 0.750329 0.624104 Li\n0.000000 0.002419 0.996273 Mn\n0.500000 0.743666 0.126606 Mn\n0.000000 0.508916 0.733589 Co\n0.000000 0.992191 0.513795 Co\n0.000000 0.497871 0.258253 Co\n0.500000 0.239587 0.380350 Co\n0.500000 0.263899 0.867143 Co\n0.500000 0.781335 0.995046 O\n0.500000 0.266953 0.754710 O\n0.500000 0.773694 0.500353 O\n0.000000 0.021723 0.885109 O\n0.000000 0.496879 0.630124 O\n0.000000 0.017326 0.376997 O\n0.500000 0.265472 0.251372 O\n0.000000 0.518371 0.124040 O\n0.500000 0.731181 0.749632 O\n0.500000 0.226732 0.497195 O\n0.500000 0.733113 0.250736 O\n0.000000 0.003112 0.617773 O\n0.000000 0.482311 0.373570 O\n0.000000 0.975031 0.113427 O\n0.500000 0.224159 0.001229 O\n0.000000 0.487037 0.877681 O\n",
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"formula_full": "Li9 Mn2 Co5 O16",
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]
}