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{
"id": "mp-561160",
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"structure_string": "Nb2 P8 S20 Cl10\n1.0\n10.302194 0.000000 0.000000\n4.462440 10.846386 0.000000\n4.672598 2.489613 11.131489\nNb P S Cl\n2 8 20 10\ndirect\n0.957913 0.871463 0.656141 Nb\n0.042087 0.128537 0.343859 Nb\n0.304977 0.349355 0.836675 P\n0.377576 0.271259 0.567906 P\n0.700559 0.944243 0.163497 P\n0.695023 0.650645 0.163325 P\n0.299441 0.055757 0.836503 P\n0.024798 0.324086 0.763073 P\n0.975202 0.675914 0.236927 P\n0.622424 0.728741 0.432094 P\n0.657099 0.120177 0.085243 S\n0.073491 0.129746 0.848210 S\n0.848613 0.654795 0.419682 S\n0.575096 0.922852 0.346540 S\n0.180261 0.608324 0.226026 S\n0.921163 0.577589 0.151186 S\n0.819739 0.391676 0.773974 S\n0.424904 0.077148 0.653460 S\n0.342901 0.879823 0.914757 S\n0.926509 0.870254 0.151790 S\n0.509433 0.709359 0.598388 S\n0.647603 0.844855 0.078241 S\n0.351628 0.439151 0.915400 S\n0.078837 0.422411 0.848814 S\n0.648372 0.560849 0.084600 S\n0.490567 0.290641 0.401612 S\n0.430679 0.370016 0.653746 S\n0.151387 0.345205 0.580318 S\n0.352397 0.155145 0.921759 S\n0.569321 0.629984 0.346254 S\n0.800091 0.048221 0.734606 Cl\n0.132277 0.011540 0.532249 Cl\n0.216656 0.232005 0.268751 Cl\n0.873921 0.275600 0.458080 Cl\n0.924467 0.205991 0.198455 Cl\n0.126079 0.724400 0.541920 Cl\n0.199909 0.951779 0.265394 Cl\n0.867723 0.988460 0.467751 Cl\n0.075533 0.794009 0.801545 Cl\n0.783344 0.767995 0.731249 Cl\n",
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"formula_full": "Nb2 P8 S20 Cl10",
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},
{
"id": "mp-1215316",
"created_at": "2022-09-04T14:40:27.965717Z",
"structure_string": "Zr1 Mn6 Ga1 Sn5\n1.0\n-2.677110 -4.634395 0.000000\n-5.354201 -0.000012 0.000000\n0.000000 0.000000 -8.905921\nZr Mn Ga Sn\n1 6 1 5\ndirect\n0.999985 0.000009 0.500000 Zr\n0.496898 0.006190 0.257674 Mn\n0.006220 0.496908 0.257656 Mn\n0.496869 0.496913 0.257662 Mn\n0.496898 0.006190 0.742326 Mn\n0.006220 0.496908 0.742344 Mn\n0.496869 0.496913 0.742338 Mn\n0.333181 0.333442 0.500000 Ga\n0.999988 0.000001 0.172677 Sn\n0.999988 0.000001 0.827323 Sn\n0.666665 0.666666 0.000000 Sn\n0.333285 0.333347 0.000000 Sn\n0.666733 0.666512 0.500000 Sn\n",
"nsites": 13,
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"elements": [
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"Ga",
"Sn"
],
"chemical_system": "Ga-Mn-Sn-Zr",
"density": 8.146340732332419,
"density_atomic": 0.05882708901506844,
"volume": 220.98662737960868,
"volume_molar": 10.237019816597488,
"formula_full": "Zr1 Mn6 Ga1 Sn5",
"formula_reduced": "ZrMn6GaSn5",
"formula_anonymous": "ABC5D6",
"energy": -88.35961185,
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"spacegroup": 187
},
{
"id": "mp-23592",
"created_at": "2022-09-04T14:40:32.274502Z",
"structure_string": "Ag8 Hg28 As16 I24\n1.0\n13.581816 0.000000 0.000000\n0.000000 13.581816 0.000000\n0.000000 0.000000 13.581816\nAg Hg As I\n8 28 16 24\ndirect\n0.220630 0.220630 0.220630 Ag\n0.279370 0.779370 0.720630 Ag\n0.720630 0.279370 0.779370 Ag\n0.779370 0.720630 0.279370 Ag\n0.779370 0.779370 0.779370 Ag\n0.720630 0.220630 0.279370 Ag\n0.279370 0.720630 0.220630 Ag\n0.220630 0.279370 0.720630 Ag\n0.210542 0.419016 0.447392 Hg\n0.447392 0.210542 0.419016 Hg\n0.419016 0.447392 0.210542 Hg\n0.080984 0.552608 0.710542 Hg\n0.947392 0.289458 0.580984 Hg\n0.580984 0.947392 0.289458 Hg\n0.052608 0.789458 0.919016 Hg\n0.552608 0.710542 0.080984 Hg\n0.919016 0.052608 0.789458 Hg\n0.710542 0.080984 0.552608 Hg\n0.789458 0.919016 0.052608 Hg\n0.289458 0.580984 0.947392 Hg\n0.789458 0.580984 0.552608 Hg\n0.552608 0.789458 0.580984 Hg\n0.580984 0.552608 0.789458 Hg\n0.919016 0.447392 0.289458 Hg\n0.052608 0.710542 0.419016 Hg\n0.419016 0.052608 0.710542 Hg\n0.947392 0.210542 0.080984 Hg\n0.447392 0.289458 0.919016 Hg\n0.080984 0.947392 0.210542 Hg\n0.289458 0.919016 0.447392 Hg\n0.210542 0.080984 0.947392 Hg\n0.710542 0.419016 0.052608 Hg\n0.500000 0.500000 0.500000 Hg\n0.000000 0.500000 0.000000 Hg\n0.000000 0.000000 0.500000 Hg\n0.500000 0.000000 0.000000 Hg\n0.052350 0.052350 0.052350 As\n0.447650 0.947650 0.552350 As\n0.552350 0.447650 0.947650 As\n0.947650 0.552350 0.447650 As\n0.947650 0.947650 0.947650 As\n0.552350 0.052350 0.447650 As\n0.447650 0.552350 0.052350 As\n0.052350 0.447650 0.552350 As\n0.390372 0.390372 0.390372 As\n0.109628 0.609628 0.890372 As\n0.890372 0.109628 0.609628 As\n0.609628 0.890372 0.109628 As\n0.609628 0.609628 0.609628 As\n0.890372 0.390372 0.109628 As\n0.109628 0.890372 0.390372 As\n0.390372 0.109628 0.890372 As\n0.164009 0.557425 0.253827 I\n0.253827 0.164009 0.557425 I\n0.557425 0.253827 0.164009 I\n0.942575 0.746173 0.664009 I\n0.753827 0.335991 0.442575 I\n0.442575 0.753827 0.335991 I\n0.246173 0.835991 0.057425 I\n0.746173 0.664009 0.942575 I\n0.057425 0.246173 0.835991 I\n0.664009 0.942575 0.746173 I\n0.835991 0.057425 0.246173 I\n0.335991 0.442575 0.753827 I\n0.835991 0.442575 0.746173 I\n0.746173 0.835991 0.442575 I\n0.442575 0.746173 0.835991 I\n0.057425 0.253827 0.335991 I\n0.246173 0.664009 0.557425 I\n0.557425 0.246173 0.664009 I\n0.753827 0.164009 0.942575 I\n0.253827 0.335991 0.057425 I\n0.942575 0.753827 0.164009 I\n0.335991 0.057425 0.253827 I\n0.164009 0.942575 0.753827 I\n0.664009 0.557425 0.246173 I\n",
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"elements": [
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"I"
],
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"density": 7.107699751541366,
"density_atomic": 0.0303347251692063,
"volume": 2505.3795469078423,
"volume_molar": 19.852300379873746,
"formula_full": "Ag8 Hg28 As16 I24",
"formula_reduced": "Ag2Hg7(As2I3)2",
"formula_anonymous": "A2B4C6D7",
"energy": -164.29621397,
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"spacegroup": 205
},
{
"id": "mp-1214701",
"created_at": "2022-09-04T14:40:27.908430Z",
"structure_string": "Ba4 Li2 U2 O12\n1.0\n5.987538 0.000000 0.000000\n0.000000 6.038146 0.000000\n0.000000 0.000000 8.478797\nBa Li U O\n4 2 2 12\ndirect\n0.000000 0.496540 0.252882 Ba\n0.000000 0.503460 0.747118 Ba\n0.500000 0.996540 0.247118 Ba\n0.500000 0.003460 0.752882 Ba\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.500000 U\n0.500000 0.500000 0.000000 U\n0.500000 0.514271 0.242609 O\n0.500000 0.485729 0.757391 O\n0.000000 0.014271 0.257391 O\n0.000000 0.985729 0.742609 O\n0.244308 0.242672 0.503650 O\n0.244308 0.757328 0.496350 O\n0.744308 0.742672 0.996350 O\n0.744308 0.257328 0.003650 O\n0.255692 0.257328 0.003650 O\n0.255692 0.742672 0.996350 O\n0.755692 0.757328 0.496350 O\n0.755692 0.242672 0.503650 O\n",
"nsites": 20,
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"density_atomic": 0.06524449374203449,
"volume": 306.5392779209317,
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"formula_full": "Ba4 Li2 U2 O12",
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"spacegroup": 58
},
{
"id": "mp-1175165",
"created_at": "2022-09-04T14:40:27.980486Z",
"structure_string": "Li7 Mn2 Co3 O12\n1.0\n1.478095 7.571123 0.000000\n-1.478095 7.571123 0.000000\n0.000000 3.036945 9.702087\nLi Mn Co O\n7 2 3 12\ndirect\n0.167256 0.167256 0.269953 Li\n0.840053 0.840053 0.732512 Li\n0.493352 0.493352 0.271918 Li\n0.174394 0.174394 0.722830 Li\n0.827976 0.827976 0.265359 Li\n0.498045 0.498045 0.737801 Li\n0.667713 0.667713 0.495926 Li\n0.998430 0.998430 0.999431 Mn\n0.668264 0.668264 0.999340 Mn\n0.332471 0.332471 0.001925 Co\n0.005165 0.005165 0.500335 Co\n0.325541 0.325541 0.502296 Co\n0.234725 0.234725 0.888392 O\n0.922021 0.922021 0.392442 O\n0.575186 0.575186 0.893862 O\n0.261805 0.261805 0.376232 O\n0.919095 0.919095 0.888317 O\n0.577766 0.577766 0.383010 O\n0.072408 0.072408 0.614489 O\n0.745518 0.745518 0.113582 O\n0.416612 0.416612 0.613508 O\n0.090663 0.090663 0.103160 O\n0.753265 0.753265 0.620872 O\n0.432277 0.432277 0.112508 O\n",
"nsites": 24,
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"density": 4.031924448709145,
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"formula_full": "Li7 Mn2 Co3 O12",
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"energy": -155.11191613,
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{
"id": "mp-860939",
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"structure_string": "Li6 Mn6 P6 O24\n1.0\n-2.655459 4.599389 0.000000\n0.000000 0.000000 26.897593\n2.655458 4.599389 0.000000\nLi Mn P O\n6 6 6 24\ndirect\n0.000000 0.083334 0.000000 Li\n0.000000 0.583334 0.000000 Li\n0.000000 0.250000 0.000000 Li\n0.000000 0.750000 0.000000 Li\n0.000000 0.416666 0.000000 Li\n0.000000 0.916666 0.000000 Li\n0.500000 0.833334 0.000000 Mn\n0.000000 0.166666 0.500000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.333334 0.000000 Mn\n0.000000 0.666667 0.500000 Mn\n0.500000 0.000000 0.500000 Mn\n0.500000 0.083334 0.000000 P\n0.500000 0.583334 0.000000 P\n0.000000 0.416666 0.500000 P\n0.000000 0.916666 0.500000 P\n0.500000 0.250000 0.500000 P\n0.500000 0.750000 0.500000 P\n0.594813 0.051008 0.180535 O\n0.594813 0.551008 0.180535 O\n0.594813 0.282325 0.224652 O\n0.594813 0.782325 0.224652 O\n0.224652 0.115658 0.180535 O\n0.224652 0.615658 0.180535 O\n0.180535 0.384342 0.224652 O\n0.180535 0.884342 0.224652 O\n0.224652 0.217675 0.594813 O\n0.224652 0.717675 0.594813 O\n0.180535 0.448992 0.594813 O\n0.180535 0.948992 0.594813 O\n0.775348 0.217675 0.405187 O\n0.775348 0.717675 0.405187 O\n0.819465 0.448992 0.405187 O\n0.819465 0.948992 0.405187 O\n0.775348 0.115658 0.819465 O\n0.775348 0.615658 0.819465 O\n0.819465 0.384342 0.775348 O\n0.819465 0.884342 0.775348 O\n0.405187 0.051008 0.819465 O\n0.405187 0.551008 0.819465 O\n0.405187 0.282325 0.775348 O\n0.405187 0.782325 0.775348 O\n",
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"formula_full": "Li6 Mn6 P6 O24",
"formula_reduced": "LiMnPO4",
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},
{
"id": "mp-1235834",
"created_at": "2022-09-04T14:40:28.020986Z",
"structure_string": "Li1 Eu1 Tc1 O3\n1.0\n3.842744 0.000000 0.000000\n0.000000 3.842744 0.000000\n0.000000 0.000000 5.669963\nLi Eu Tc O\n1 1 1 3\ndirect\n0.000000 0.000000 0.500000 Li\n0.000000 0.000000 0.000000 Eu\n0.500001 0.500001 0.500001 Tc\n0.500001 0.500001 0.000000 O\n0.500001 0.000000 0.500001 O\n0.000000 0.500001 0.500001 O\n",
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"volume": 83.7265374516555,
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"formula_full": "Li1 Eu1 Tc1 O3",
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{
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"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.290000Z",
"spacegroup": 22
}
]
}