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{
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"results": [
{
"id": "mp-1190591",
"created_at": "2022-09-04T14:43:22.132511Z",
"structure_string": "Cd1 As4 O16\n1.0\n5.786527 0.000000 0.000000\n-0.193327 7.139445 0.000000\n-0.566096 -2.053160 8.473633\nCd As O\n1 4 16\ndirect\n0.000000 0.000000 0.000000 Cd\n0.856826 0.543448 0.747402 As\n0.143174 0.456552 0.252598 As\n0.522433 0.928752 0.228794 As\n0.477567 0.071248 0.771206 As\n0.057190 0.725928 0.825437 O\n0.942810 0.274072 0.174563 O\n0.980098 0.317315 0.694021 O\n0.019902 0.682685 0.305979 O\n0.638671 0.528528 0.870562 O\n0.361329 0.471472 0.129438 O\n0.751438 0.545871 0.556760 O\n0.248562 0.454129 0.443240 O\n0.228712 0.874417 0.180053 O\n0.771288 0.125583 0.819947 O\n0.563880 0.176033 0.310134 O\n0.436120 0.823967 0.689866 O\n0.675168 0.861828 0.064752 O\n0.324832 0.138172 0.935248 O\n0.626296 0.844099 0.388708 O\n0.373704 0.155901 0.611292 O\n",
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"volume": 350.0677365951906,
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"formula_full": "Cd1 As4 O16",
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{
"id": "mp-695093",
"created_at": "2022-09-04T14:40:08.287264Z",
"structure_string": "Sr2 Ti2 Fe2 P6 O24\n1.0\n8.002406 -4.298483 0.000000\n8.002406 4.298483 0.000000\n5.693482 0.000000 7.078116\nSr Ti Fe P O\n2 2 2 6 24\ndirect\n0.998348 0.998348 0.998348 Sr\n0.498348 0.498348 0.498348 Sr\n0.149313 0.149313 0.149313 Ti\n0.649313 0.649313 0.649313 Ti\n0.350340 0.350340 0.350340 Fe\n0.850340 0.850340 0.850340 Fe\n0.748959 0.037814 0.465005 P\n0.037814 0.465005 0.748959 P\n0.465005 0.748959 0.037814 P\n0.537814 0.248959 0.965005 P\n0.965005 0.537814 0.248959 P\n0.248959 0.965005 0.537814 P\n0.267907 0.133589 0.514675 O\n0.514675 0.267907 0.133589 O\n0.928064 0.061318 0.283386 O\n0.133589 0.514675 0.267907 O\n0.575589 0.217070 0.434098 O\n0.767907 0.014675 0.633589 O\n0.061318 0.283386 0.928064 O\n0.217070 0.434098 0.575589 O\n0.434098 0.575589 0.217070 O\n0.363007 0.228983 0.992533 O\n0.717070 0.075589 0.934098 O\n0.992533 0.363007 0.228983 O\n0.014675 0.633589 0.767907 O\n0.283386 0.928064 0.061318 O\n0.633589 0.767907 0.014675 O\n0.561318 0.428064 0.783386 O\n0.783386 0.561318 0.428064 O\n0.934098 0.717070 0.075589 O\n0.228983 0.992533 0.363007 O\n0.428064 0.783386 0.561318 O\n0.863007 0.492533 0.728983 O\n0.075589 0.934098 0.717070 O\n0.492533 0.728983 0.863007 O\n0.728983 0.863007 0.492533 O\n",
"nsites": 36,
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"elements": [
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"P",
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],
"chemical_system": "Fe-O-P-Sr-Ti",
"density": 3.2480824595924442,
"density_atomic": 0.07392971540625379,
"volume": 486.94898664461414,
"volume_molar": 8.145764834758964,
"formula_full": "Sr2 Ti2 Fe2 P6 O24",
"formula_reduced": "SrTiFe(PO4)3",
"formula_anonymous": "ABCD3E12",
"energy": -291.72204629,
"energy_per_atom": -8.103390174722222,
"energy_above_hull": null,
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"updated_at": "2021-11-28T01:34:47.011000Z",
"spacegroup": 161
},
{
"id": "mp-778069",
"created_at": "2022-09-04T14:46:56.314451Z",
"structure_string": "Li2 Mn2 P4 H10 O18\n1.0\n-7.680394 0.000000 0.000000\n2.326726 7.339632 0.000000\n-0.811285 -3.241851 -7.067041\nLi Mn P H O\n2 2 4 10 18\ndirect\n0.849319 0.780609 0.771997 Li\n0.150681 0.219391 0.228003 Li\n0.738853 0.225285 0.960589 Mn\n0.261147 0.774715 0.039411 Mn\n0.913284 0.682934 0.269524 P\n0.634447 0.040803 0.257173 P\n0.365553 0.959197 0.742827 P\n0.086716 0.317066 0.730476 P\n0.861743 0.295137 0.572175 H\n0.797800 0.926001 0.454638 H\n0.565877 0.344068 0.721758 H\n0.538185 0.302374 0.451501 H\n0.468280 0.494527 0.730468 H\n0.531720 0.505473 0.269532 H\n0.461815 0.697626 0.548499 H\n0.434123 0.655932 0.278242 H\n0.202200 0.073999 0.545362 H\n0.138257 0.704863 0.427825 H\n0.977148 0.181122 0.824365 O\n0.957286 0.411290 0.671358 O\n0.746834 0.089524 0.432291 O\n0.757431 0.047856 0.089187 O\n0.757326 0.512206 0.145180 O\n0.835159 0.810332 0.463476 O\n0.512536 0.163072 0.804206 O\n0.578693 0.451553 0.677187 O\n0.529453 0.208265 0.310629 O\n0.470547 0.791735 0.689371 O\n0.421307 0.548447 0.322813 O\n0.487464 0.836928 0.195794 O\n0.164841 0.189668 0.536524 O\n0.242674 0.487794 0.854820 O\n0.242569 0.952144 0.910813 O\n0.253166 0.910476 0.567709 O\n0.042714 0.588710 0.328642 O\n0.022852 0.818878 0.175635 O\n",
"nsites": 36,
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"elements": [
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"H",
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],
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"density": 2.2747043335427586,
"density_atomic": 0.0903664256807698,
"volume": 398.37804504047006,
"volume_molar": 6.66413517479814,
"formula_full": "Li2 Mn2 P4 H10 O18",
"formula_reduced": "LiMnP2H5O9",
"formula_anonymous": "ABC2D5E9",
"energy": -238.82328542,
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"energy_above_hull": null,
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"updated_at": "2021-11-28T01:37:47.866000Z",
"spacegroup": 2
},
{
"id": "mp-778242",
"created_at": "2022-09-04T14:41:19.332278Z",
"structure_string": "Ti4 Fe2 P6 O24\n1.0\n7.366462 -4.357649 0.000000\n7.366462 4.357649 0.000000\n4.788684 0.000000 7.093826\nTi Fe P O\n4 2 6 24\ndirect\n0.856685 0.856685 0.856685 Ti\n0.643315 0.643315 0.643315 Ti\n0.356685 0.356685 0.356685 Ti\n0.143315 0.143315 0.143315 Ti\n0.000000 0.000000 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.750000 0.457467 0.042533 P\n0.457467 0.042533 0.750000 P\n0.042533 0.750000 0.457467 P\n0.957467 0.250000 0.542533 P\n0.542533 0.957467 0.250000 P\n0.250000 0.542533 0.957467 P\n0.884174 0.683886 0.499621 O\n0.683886 0.499621 0.884174 O\n0.943102 0.090765 0.737570 O\n0.499621 0.884174 0.683886 O\n0.999621 0.183886 0.384174 O\n0.762430 0.409235 0.556898 O\n0.737570 0.943102 0.090765 O\n0.556898 0.762430 0.409235 O\n0.816114 0.615826 0.000379 O\n0.409235 0.556898 0.762430 O\n0.909235 0.262430 0.056898 O\n0.615826 0.000379 0.816114 O\n0.384174 0.999621 0.183886 O\n0.090765 0.737570 0.943102 O\n0.590765 0.443102 0.237570 O\n0.183886 0.384174 0.999621 O\n0.443102 0.237570 0.590765 O\n0.262430 0.056898 0.909235 O\n0.237570 0.590765 0.443102 O\n0.000379 0.816114 0.615826 O\n0.500379 0.115826 0.316114 O\n0.056898 0.909235 0.262430 O\n0.316114 0.500379 0.115826 O\n0.115826 0.316114 0.500379 O\n",
"nsites": 36,
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"elements": [
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"P",
"O"
],
"chemical_system": "Fe-O-P-Ti",
"density": 3.1829860556188008,
"density_atomic": 0.07904615957014272,
"volume": 455.4300954754784,
"volume_molar": 7.618511503593251,
"formula_full": "Ti4 Fe2 P6 O24",
"formula_reduced": "Ti2Fe(PO4)3",
"formula_anonymous": "AB2C3D12",
"energy": -302.5244102,
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"updated_at": "2021-11-28T01:35:14.879000Z",
"spacegroup": 167
},
{
"id": "mp-756196",
"created_at": "2022-09-04T14:42:47.238059Z",
"structure_string": "Li4 Co6 Ni2 O16\n1.0\n5.637304 -0.001092 -0.000526\n-2.819598 4.883687 0.001052\n-0.000892 0.001545 9.455010\nLi Co Ni O\n4 6 2 16\ndirect\n0.333281 0.666632 0.893329 Li\n0.000034 0.000077 0.998018 Li\n0.999966 0.000043 0.498018 Li\n0.666719 0.333351 0.393329 Li\n0.168499 0.831559 0.214311 Co\n0.168509 0.336966 0.214323 Co\n0.663099 0.831554 0.214304 Co\n0.336901 0.168454 0.714304 Co\n0.831501 0.663060 0.714311 Co\n0.831491 0.168457 0.714323 Co\n0.333317 0.666676 0.490408 Ni\n0.666683 0.333359 0.990408 Ni\n0.158116 0.841861 0.609684 O\n0.036097 0.518035 0.326354 O\n0.333389 0.666723 0.108387 O\n0.000009 0.999981 0.312688 O\n0.999991 0.999972 0.812688 O\n0.158109 0.316301 0.609696 O\n0.482018 0.963963 0.326356 O\n0.482007 0.518038 0.326360 O\n0.316308 0.158183 0.109702 O\n0.683693 0.841876 0.609702 O\n0.517982 0.481945 0.826356 O\n0.517993 0.036030 0.826360 O\n0.666611 0.333334 0.608387 O\n0.841884 0.683745 0.109684 O\n0.963903 0.481938 0.826354 O\n0.841891 0.158192 0.109696 O\n",
"nsites": 28,
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"Ni",
"O"
],
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"volume": 260.275135358254,
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"formula_full": "Li4 Co6 Ni2 O16",
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"formula_anonymous": "AB2C3D8",
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"spacegroup": 186
},
{
"id": "mp-1174143",
"created_at": "2022-09-04T14:44:17.655782Z",
"structure_string": "Li5 Co3 O8\n1.0\n2.981416 0.000000 0.000000\n-1.322598 4.908182 0.000000\n-0.230712 -2.099485 9.650803\nLi Co O\n5 3 8\ndirect\n0.753435 0.496405 0.873578 Li\n0.246565 0.503595 0.126422 Li\n0.751144 0.508436 0.374435 Li\n0.248856 0.491564 0.625565 Li\n0.500000 0.000000 0.500000 Li\n0.001571 0.999150 0.740346 Co\n0.998429 0.000850 0.259654 Co\n0.500000 0.000000 0.000000 Co\n0.354920 0.771596 0.818063 O\n0.894279 0.775800 0.073150 O\n0.357673 0.772603 0.308011 O\n0.881316 0.763200 0.581351 O\n0.105721 0.224200 0.926850 O\n0.645080 0.228404 0.181937 O\n0.118684 0.236800 0.418649 O\n0.642327 0.227397 0.691989 O\n",
"nsites": 16,
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"elements": [
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],
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"density": 3.9919207818891844,
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"volume": 141.2234077019944,
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"formula_full": "Li5 Co3 O8",
"formula_reduced": "Li5Co3O8",
"formula_anonymous": "A3B5C8",
"energy": -97.29849635,
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"updated_at": "2021-11-28T01:36:28.170000Z",
"spacegroup": 2
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{
"id": "mp-1228107",
"created_at": "2022-09-04T14:46:26.241931Z",
"structure_string": "Ba6 Mn2 Zn1 Cl6 F12\n1.0\n5.121723 -8.871085 0.000000\n5.121723 8.871085 0.000000\n0.000000 0.000000 5.930763\nBa Mn Zn Cl F\n6 2 1 6 12\ndirect\n0.402727 0.091696 0.749944 Ba\n0.688970 0.597273 0.749944 Ba\n0.908304 0.311030 0.749944 Ba\n0.597273 0.908304 0.250056 Ba\n0.311030 0.402727 0.250056 Ba\n0.091696 0.688970 0.250056 Ba\n0.666667 0.333333 0.249230 Mn\n0.333333 0.666667 0.750770 Mn\n0.000000 0.000000 0.000000 Zn\n0.222279 0.049068 0.235030 Cl\n0.826789 0.777721 0.235030 Cl\n0.950932 0.173211 0.235030 Cl\n0.777721 0.950932 0.764970 Cl\n0.173211 0.222279 0.764970 Cl\n0.049068 0.826789 0.764970 Cl\n0.519493 0.358808 0.013311 F\n0.839315 0.480507 0.013311 F\n0.641192 0.160685 0.013311 F\n0.481796 0.642371 0.513465 F\n0.160575 0.518204 0.513465 F\n0.357629 0.839425 0.513465 F\n0.480507 0.641192 0.986689 F\n0.160685 0.519493 0.986689 F\n0.358808 0.839315 0.986689 F\n0.518204 0.357629 0.486535 F\n0.839425 0.481796 0.486535 F\n0.642371 0.160575 0.486535 F\n",
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],
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"volume": 538.9312815186976,
"volume_molar": 12.02044458249179,
"formula_full": "Ba6 Mn2 Zn1 Cl6 F12",
"formula_reduced": "Ba6Mn2Zn(ClF2)6",
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"energy": -155.86403287,
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"updated_at": "2021-11-28T01:37:37.595000Z",
"spacegroup": 147
},
{
"id": "mp-753395",
"created_at": "2022-09-04T14:39:23.986347Z",
"structure_string": "Fe2 P2 O8\n1.0\n5.243968 0.000000 0.000000\n-1.897151 -4.897906 0.000000\n-1.844782 0.275131 -6.108005\nFe P O\n2 2 8\ndirect\n0.256207 0.797064 0.292995 Fe\n0.743793 0.202936 0.707005 Fe\n0.868320 0.174639 0.228380 P\n0.131680 0.825361 0.771620 P\n0.133817 0.414996 0.352735 O\n0.355387 0.902359 0.633188 O\n0.945536 0.921326 0.216541 O\n0.728697 0.255673 0.001070 O\n0.271303 0.744327 0.998930 O\n0.054464 0.078674 0.783459 O\n0.644613 0.097641 0.366812 O\n0.866183 0.585004 0.647265 O\n",
"nsites": 12,
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],
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"formula_full": "Fe2 P2 O8",
"formula_reduced": "FePO4",
"formula_anonymous": "ABC4",
"energy": -95.2455559,
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{
"id": "mp-27974",
"created_at": "2022-09-04T14:44:53.628170Z",
"structure_string": "Pu2 Br6\n1.0\n2.022354 -7.294100 0.000000\n2.022354 7.294100 0.000000\n0.000000 0.000000 9.195371\nPu Br\n2 6\ndirect\n0.261250 0.738750 0.250000 Pu\n0.738750 0.261250 0.750000 Pu\n0.658545 0.341455 0.431324 Br\n0.341455 0.658545 0.568676 Br\n0.098442 0.901558 0.750000 Br\n0.901558 0.098442 0.250000 Br\n0.658545 0.341455 0.068676 Br\n0.341455 0.658545 0.931324 Br\n",
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"formula_full": "Pu2 Br6",
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"formula_full": "Ba2 Fe2 P6 H4 O22",
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{
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"created_at": "2022-09-04T14:47:23.708739Z",
"structure_string": "K2 Rb1 Mn2 F7\n1.0\n-2.141774 2.141774 10.997647\n2.141774 -2.141774 10.997647\n2.141774 2.141774 -10.997647\nK Rb Mn F\n2 1 2 7\ndirect\n0.313795 0.313795 0.000000 K\n0.686205 0.686205 0.000000 K\n0.500000 0.500000 0.000000 Rb\n0.900830 0.900830 0.000000 Mn\n0.099170 0.099170 0.000000 Mn\n0.401273 0.901273 0.500000 F\n0.901273 0.401273 0.500000 F\n0.195343 0.195343 0.000000 F\n0.804657 0.804657 0.000000 F\n0.000000 0.000000 0.000000 F\n0.098727 0.598727 0.500000 F\n0.598727 0.098727 0.500000 F\n",
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"formula_full": "K2 Rb1 Mn2 F7",
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}